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Summer Research Fellowship Programme of India's Science Academies

Physicochemical Significance of chemdraw and Dragon computed parameters : Correlation studies in the sets with Aliphatic and Aromatic Substituents

Karanpreet Bhatia

Delhi Technological University, Bawana Rd, Shahbad Daulatpur Village, Rohini, Delhi 110042

Dr. Anil Kumar Saxena

CSIR-CDRI, Sitapur Rd, Sector 10, Jankipuram Extension, Lucknow, Uttar Pradesh 226031

Abstract

Chem draw parameters like CAA, CMA, CSEV and Dragon parameters like AlogP, E1m, GATS5v and others are being used in the QSAR studies due to absence of any complexity in computing these parameters, but without any prior knowledge of their Physicochemical significance and their interrelation as well as correlation with other 1D or 2D parameters, QSAR models developed using them would be meaningless as we would not be able to interpret the results as we don't have knowledge of how or what is the mode of action of the bioactive molecule. Thus this study attempts to understand the empiricism of these parameters. To study the physicochemical significance of these parameters, various sets were used in which one parameter is kept constant in each set except (GSET) in aromatic sets. These sets were taken from the earlier work done by Dr. A.K.Saxena (1995). Chemical Structures were drawn in ChemDraw Ultra 16 Software and parametes were computed using Chem3D 16 and Dragon. It has been observed that most of the ChemDraw and Dragon computed parameters were best correlated with MR.

Keywords: physicochemical parameters, ChemDraw, dragon, molar refractivity, F-polarity, log P

Abbreviations

Abbreviations for ChemDraw and Dragon Parameters
MRMolar Refractivity
PCPartition Coefficient
CMAConnolly Molecular Area
CAAConnolly Accessible Area
CSEVConnolly Surface Excluded Volume
TETotal Energy
HZPHarmonic Zero Point Energy
BIBalaban Index
TCTotal Connectivity
WIWiener Index
E1m1st component accessibility directional WHIM index / weighted by mass
AlogPGhose-Crippen octanol-water partition coeff. (logP)
AlogP2 squared Ghose-Crippen octanol-water partition coeff. (logP^2)
AuA total size index / unweighted
RDF10uRadial Distribution Function - 010 / unweighted
VsV total size index / weighted by I-state
MATS5vMoran autocorrelation of lag 5 weighted by van der Waals volume
TIC1Total Information Content index (neighborhood symmetry of 1-order)
GATS5pGeary autocorrelation of lag 5 weighted by polarizability
TIC3Total Information Content index (neighborhood symmetry of 3-order) 
MATS5mMoran autocorrelation of lag 5 weighted by mass 
IC3Information Content index (neighborhood symmetry of 3-order)
AMWaverage molecular weight 
Mpmean atomic polarizability (scaled on Carbon atom)
nCnumber of Carbon atoms
MAXDNmaximal electrotopological negative variation
MATS4pMoran autocorrelation of lag 4 weighted by polarizability
ATS2pBroto-Moreau autocorrelation of lag 2 (log function) weighted by polarizability
AATS4m -
ATSC6pCentred Broto-Moreau autocorrelation of lag 6 weighted by polarizability 
AATSC0m -

INTRODUCTION

In Quantitative Structure Activity Relationship (QSAR) studies, majorly two types of parameters (or descriptors) are used: (i) empirical parameters which can be experimetally determined and have a significance on physicochemical properties, (ii) non-empirical parameters or topoligical indices which are calculated from the compound's molecular structure and cannot be experimentally determined. Non-empirical parameters are relatively simple to calculate as there is no need of experimentation procedure to be follow. Non-empirical parameters have a drawback as there might be no meaningful interpretation of the models developed through these parameters in QSAR as one would not be able to decipher the mechanism of action of biologically active compounds as well as it would hamper the process of development of new better drugs other than those used in the study [1].

Thus to understand the physicochemical significance of various ChemDraw and Dragon computed parameters, this investigative study is done. Since the biological activity of a chemical compound is dependent upon physicochemical parameters like hydrophobicity, molar refractivity, electronic parameters, there must exist a relationship between these computed parameters and the physicochemical parameters due to their inherent relationships with surface, volume, molecular weight, etc [1].

Background/Rationale

In QSAR studies, biological activtiy of the compound is quantatively correlated with some physicochemical or chemical descriptors so that a predictive model in the form of an equation can be developed. Thus in this way biological activity becomes a function of structural and molecular information of the compound library. Parameters or descriptors which are used in QSAR studies descibed major interactions in terms of: electronic (σ), hydrophobic(π) and steric (MR) effects. The QSAR models help in predicting the biological activity of the new compounds as well as helps in optimizing the biological activity leading to the identification of the candidate drug.

Dr. A K Saxena (1995) had done an investigative study to relate topological indices like Information Content (IC), Connectivity Index (χ) to physicochemical parameters like MR, π, σ and F [1,2]. This study is the extension of that particular work with other parameters taken but the sets are the same as the one which were used in the earlier study.

In the present study, various ChemDraw parameters and Dragon parameters were computed and investigated for their relationships with empirical parameters and their inter correlation among themselves. To understand the inherent relationship of these parameters, their correlation studies with other physicochemical parameters were carried out and along with their inter-correlation.

Objectives of the Research

1. To understand the physicochemical significance of chemdraw and dragon parameters.

2. To find a correlation between various computed parameters and physicochemical parameters.

3. To find a inter-relation between various parameters so that better understanding of the parameter and their credible use in QSAR models may be justified.

Scope

This particular research study would help one to understand the basic biological action of the molecule and would clarify and give a deep insight about the mechanism by which various computed parameters play a role in biological activity of a partiular molecule. In future, this study could be extended far by considering more parameters and investigating their role in explaining the mechanism of action of the molecules for a specific biological activity through their correlation with physicochemical parameters.

LITERATURE REVIEW

Topological paramteres like Molecular connectivity and Information Content has been investigated for their correlation with Molecular Weight, Number of Hydrogen atoms, volume, etc by many researchers earlier [2 - 4]. A systematic study to relate Information Content and Connectivity Index to MR, F, σ, and π was done by AK saxena [1, 5]. It was reported by Saxena et al. that these two topological paramters best correlate with Molar Refractivity and not with Lipophlicity opposite to which was suggested by Kubinyi earlier [6].

The statistical formula for calculating R-square in QSAR model is given by:

R-square = 1-[ ((YobsYcalc)2/((YobsY¯)2\sum▒〖((Yobs-Ycalc)^2〗/\sum▒〖((Yobs-Y¯)^2〗  ]

where Yobs, Ycalc denote observed and calculated values respectively, and indicates the average activity value of the training set molecules.

The F-value in Multiple Linear Regression analysis is deplored to investigate the null hypothesis which states that all the coefficients in a regression model are zero [7]. It is given by the statistical formula:

F = MS regression / MS error

R-square predictive value describes the prediction capability of the model for the new observations set.[] It is given by :

R-square pred = 1-[ (YpredtestYtest)2/(YtestY¯training)2]\sum▒〖(Ypredtest-Ytest)^2/\sum▒〖(Ytest-Y¯training)^2\rbrack〗〗 ]

where Ypred test and Ytest denotes predicted and observed values of the test set molecules respectively and training denotes the average of the observed activity values of the training set molecules.

S is calculated in the terms of the response variable and it describes the standard distance (or deviation) that data set values fall from the regression line [7]. It is calculated by the formula:

S = (1/(n1)(i=1)n(Yi(Yi)2)¯)\surd(1/(n-1)\sum\nolimits_(i=1)^n▒〖(Yi-(Yi)^2)¯〗) 

METHODOLOGY

Data sets

Aromatic and Aliphatic sets were taken from the earlier work done by Dr. A K Saxena (1995). These chemical structures were drawn in ChemDraw Professional 16 software. After the structures drawn, they were energetically optimized by using MM2 force field in ChemDraw 3D 16 software [8]. ChemDraw Parameters were computed using ChemDraw 3D 16 and Dragon Parameters were computed using Dragon Software [9]. ChemDraw Parameters taken for this study were: CMA, CAA, CSEV, Total Energy, Harmonic Zero Point Energy, Balaban Index, Total Connectivity, Wiener Index, logP, logS, MR and PC. Dragon Parameters taken for this study were: E1m, AlogpP, AlogP2, Au, RDF10u, Vs, MATS5v, TIC1, GATS5p, GATS1p, TIC3, IC3, MATS5m, AMW, Mp, nC, MAXDN, MATS4p, ATS2p, AATS4m, ATSC6p, ATSC4p and AATSC0m.

The compound sets considered for this study was generated by adding substituent to the benzene ring in case of aromatic substituents and to the methane in case of aliphatic substituents. There were 102 compounds divided into 8 sets in aromatic sets and 48 compounds divided into 5 sets in aliphatic sets. The sets were generated in such a way that one physicochemical parameter in each set was kept constant except in GSET in aromatic sets.

Aromatic sets observations:

Computed parameters observations for PISET1
PISET1MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMR(OLD)FSIGMAp
Br3.4663.005118.042-1750051.413263.66289.46162.5192.815-2.64120500.102422.4065431061.85613.445107214.5090387211.7329010378.5410103310000010.32937019319.800269061.78459458826.26466251-0.3962798592.18872187612.996455190.81856112860.512587449-0.16223587238.055843198.784425330433.41410450.868.8800000000000010.440.23
CF33.1993.025126.134-353424.729276.98695.64872.436000000000012.939-2.602113160.0511140.310060341.45682.1222662425.663341643.46538651652.646626550.13397539851.772870771.2905606780.70165767-0.3980960593.103909919.0013486610.737308383124.180219479-0.10684826172.710658295.83336417-0.14951788154.8551120.885.020.380.54
CH2Br3.9292.924136.154-1774403.920292.454106.41781.0832.842-2.65640650.0722640.2705947131.52042.3116161626.645161953.466218750.895535220.0910046230000000153.772870770.96727010792.70165767-0.3456212913.5654483729.0013486610.737308383125.655843621-0.05285808378.8929981999999988.19915815-0.66948156854.8551120.7913.390.10.14
CH=CH23.6672.866125.005-191918.232275.00393.215999999999992.954-2.65840650.0722640.4086579872.51296.3146664127.505003634.23165899245.389754860.08827164246.56683780.90646173493.486522339999990.098173746000000013.3388043697.4317433930.723984517151.634765684-0.068223882.3928434399999948.550309880.97062757231.539801980.8210.990.07000000000000001-0.02
CHNOC2H54.7282.77172.037-297295.264363.33129.185123.7042.985-2.707217850.02551820.7284625982.30595.317174816.7043043741.7397761113.828065940.22197622430.629190480.68311438443.09358393-0.5361796382.8729055959.7356223209999990.66646566975.457083333-0.15305515237.167960171.546635859999990.74426626144.966352430.939999999999999919.580.390.3
OCH(CH3)24.2332.899160.587-263739.531335.361128.082.817-2.394124910.04171262.0242087432.10824.444507246.9370108932.30125487112.772817660.16840929833.384077991.39132658745.84847143-0.172684873.05656476211.331540820.77475253570.393359053-0.01728309345.2792819298.58795637999999-0.314823484363.42445460.8517.060.3-0.45
1-Pyrryl4.6293.293149.585-273485.408314.736115.808114.4032.766-2.959133660.01471530.2443930981.91533.668374097.4718170572.79464390513.20636830.05882352924.4902250.8823529409999999500.0588235293.1256.5039125160.69963862380.493055556-0.2541.1343332425.853961120.50321214230.266502250.9521.850.50.37
CH2OC4H95.1613.387203.59-312448.613408.98162.097165.4493.05-2.587344720.0182420.3316404131.37221.8829328417.215940843.39793426530.767777450.01968971759.378439660.88714463682.59772061-0.0185457013.7544418466.7765483620.66049872190.885581774-0.17332785150.0620488545.8524405-0.08568280134.089341520.8426.020.010.03
CHCHCO2C2H55.4752.994192.862-357694.723393.632149.587139.5812.657-2.622485330.01472900.3323965390.85470.730512089999999913.466592853.65131174826.48736661-0.37503150653.236730211.3408654771.84283310000001-0.3824832253.2655833236.1858552270.64870756791.0672222220.0819087250.91480334.72480678-1.28117654332.882287690.8627.210.240.03
OSO2C6H56.3453.735206.193-675445.837403.729176.913.557-4.833890080.0034950.3302061440.86339999999999990.7454595611.380500443.35670419218.82561127-0.15089310336.257752431.11740813669.6836744-0.1676007623.484183727.1536749640.712608892100.4606481480.00550376357.3095535646.6456947-0.36251149731.141367450.9336.70.360.33
CHCHCOC6H56.9053.624209.684-405461.674414.311168.888154.3793.85-4.02892000.0034960.3796500381.83053.3507302523.899492333.7741655739.73372469-0.05703336765.183795361.03894976997.83174224-0.0157295043.913269697.0433491850.67007224111.966339758-0.14250715759.3444534848.384098410.23348543734.758602080.9540.250.220.05
Computed Parameters observations for PISET2
PISET2MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMR(OLD)FSIGMAp
SCF34.0053.81143.861-601620.091305.677114.33973.0123.784-3.496192100.0361600.6607429863.785814.332281649.2459033361.75564909818.61583460.04306177436.025831550.85262010250.490225-0.3583804373.15563906211.125400360.73334449975.132916667-0.30828211446.120390199.826666321.09455114871.34420141.4413.810.350.5
CH2I4.4593.234142.193-4490127.993301.921113.06680.6313.043-2.90440650.0721643.1086199532.63956.966960257.1624964442.27995217913.094973520.10300536133.384077991.77642332545.84847143-0.1902403593.05656476214.530616550.86656890270.417070617-0.04231017252.18752972149.5795496-1.827702243930.15666080000011.518.60.090.11
CH(CH3)24.083.57150.787-217037.276316.674122.273.424-2.97370740.0589880.3394833041.78073.1708924911.556027663.62618722923.5495397-0.09259259347.367900480.97222222265.97400337000001-0.0925925933.1416192085.7187571610.65672985590.674814815-0.15740740754.5029193223.094194780.43132469429.648818531.5314.96-0.05-0.15
C3H74.083.699153.218-217025.419321.779121.118124.4943.479-3.00875410.051940.3504929561.03351.0681222511.240614063.58748567921.14225283-0.18333333349.367900481.10185185274.72889087-0.1833333333.5585186135.7187571610.65672985590.290833333-0.07264957353.4964950325.06890413-0.16431416929.648818531.5514.96-0.06-0.13
SC3H74.8863.759173.232-465243.386355.845139.741126.1913.465-3.264131610.03611330.3007522421.32211.7479484115.778569253.60174165129.38489754-0.19291710555.236730210.943288763999999980.59772061-0.1654020853.6635327556.9120896080.70581154191.170200617-0.2346180264.0880058142.22142497-1.4549516858.395683941.6123.070.230
2-Thienyl5.0093.886152.766-487300.719319.27121.038103.6892.986-3.282133660.01471530.3134483291.76623.1194624411.5659792.88824383319.40696638-0.21989918737.05913831.23995689271.95573525-0.2205581783.7871439618.4228774350.785828679101.320853909-0.08601454966.6326643569.21033072-0.57759600859.331629811.6124.040.10.05
CH=NOC3H75.1923.299191.092-321666.555394.763146.6323.324-2.983344720.0182420.3770488550.79440.6310713621.709679273.92028420439.13977520.05711986469.325504810.75813143898.58662974000001-0.082363078000000013.943465196.5239885610.653181054100.816137330.02775450557.74973940.61973323-0.65662062733.695334241.4824.230.390.3
OC4H94.6973.648182.921-288095.133375.824144.813147.0493.242-2.723217850.02551820.3964289680.28940.0837523617.123430554.12178536332.372621070.04923810762.347798780.79377140396.58662974000001-0.0889738633.863465196.0041786030.642804838100.693564815-0.01508176758.4668525332.61183793-1.26442137732.407206131.5521.660.25-0.32
P(C2H5)25.493.625184.477-454482.822366.391164.4943.707-3.428189340.02941580.2910436692.34735.5098172919.340709454.4724612538.15848804-0.16314046661.772870770.69083848985.94677016999999-0.1016548273.3056450066.3881206580.698569668101.820518976-0.20839663684.858123840.386952162.21626981152.107941071.5230.49-0.080.31
CHCHC02C3H75.9393.523211.952-382044.357426.63166.721158.72152.997-2.894711910.01043670.3636915761.25271.5692572926.926903914.29999188847.90197548-0.06230606175.651484451.108459456114.34127530.0393705794.0836169756.789263560.662512874121.9484230910.0715834479999999967.0321436299999943.20029648-0.02944310334.455652091.431.860.240.03
CO2C6H55.8523.62192.993-404230.501389.23156.443134.0693.549-3.652625150.00423940.3398603582.07334.2985728923.132546793.47763013446.848400660.16546093949.657842850.65375983688.58662974000001-0.1126739993.543465197.9227231820.71813006131.9983333330.0266899970.104950262.60443967-0.3835144633.034704851.4632.310.330.44
0C0C6H55.8523.62192.659-404237.992388.908155.84134.3893.549-3.652625150.00423940.339876222.07334.2985728923.134705593.47910909246.848902860.16546093949.657842850.65375983688.58662974000001-0.1126739993.543465197.9227231820.71813006131.9983333330.0266899970.104950262.60443967-0.3835144633.034704851.4632.330.230.13
Computed paarameters observations for MRSET1
MRSET1MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMRFSIGMAp
I3.9953.265124.901-4465773.457274.7396.56862.033.084-2.92220500.102423.6124362091.68592.842258814.7904160481.7420061358.9469864160.09582435219.800269062.18223965526.26466251-0.3690309732.18872187616.995299850.93333158760.538029136-0.19838542345.7378431153.724058101125.5877971.1213.940.40.18
SO2NH24.05-0.014148.382-519730.406318.042113.53585.9160.661-2.111119910.04171210.302391231-0.12770.0163072912.198047463.65957251323.03423808-0.23616821444.267587350.83704339858.7319808-0.3294571333.45482249.2364558510000010.71474290263.721152263-0.12304647545.5808759866.938982850.5729883467.95738774-1.8212.280.410.57
SO2CF34.1911.485164.919-694899.753347.666128.41477.39082.917-3.978429020.02082560.6471242952.70647.3246009614.899660321.73330604631.30605467-0.0109426647.084481570.96725447461.54887502-0.1309694883.41938194611.66645750.70522172376.036511541-0.07203072847.9906161115.44404650.19268202165.752976370.5512.860.730.93
SCF34.0053.81143.861-601614.998305.677114.33973.343.784-3.496192100.03611600.6607429863.785814.332281649.2459033361.75564909818.61583460.04306177436.025831550.85262010250.490225-0.3583804373.15563906211.125400360.73334449975.132916667-0.30828211446.120390199.826666321.09455114871.34420141.4413.810.350.5
SCN3.9722.555134.532-449389.342292.237102.23268.781000000000012.036-2.28475410.051940.5543266071.68212.829460417.838539741.82245632114.494389640.02958886830.083687960.94592820844.54808141-0.2011182063.1820058159.643876440.81368541571.835709877-0.17102599743.533743164.6402160.06241355166.6880080.4113.40.360.52
CH2Br3.9292.924136.154-1774405.410292.454106.41780.7882.842-2.65640650.0722642.0242087432.10824.444507246.9370108932.30125487112.772817660.16840929833.384077991.39132658745.84847143-0.172684873.05656476211.331540820.77475253570.393359053-0.01728309345.2792819298.58795637999999-0.314823484363.42445460.7913.390.10.14
SOCH33.9920.551145.05-463102.728312.486111.50790.2650.741-1.10370740.059880.3460260210.53770.2891212911.245771832.57168978922.42442299-0.00455123241.512699850.76760883855.9770933-0.0282801573.2927701948.2370344630000010.73005790872.949718793-0.25006714750.1573609150.625854771.06525849167.38537135-1.5813.70.520.49
SO2CH34.1450.926154.35-509789.496330.109118.53992.5841.661-2.657119910.04171210.2400682270.57010000000000010.3250140113.797976772.56211174726.69181309-0.32169369247.084481570.9306405761.54887502-0.3307763283.4193819468.6680278049999990.71617910873.498930041-0.06590118448.6578697761.45356150.31544544666.79474598-1.6313.490.540.72
OCOCH33.8051.491144.01-285364.858310.575110.36996.911.811-1.802124910.04171260.3200091390.87540.766325159999999910.50985962.57258706220.86192444-0.29412730947.084481571.15867910261.54887502-0.3312151393.4193819467.5584683050.67526094581.952592593-0.12902404341.3327787456.9972857-0.55731232735.79744499-0.6412.470.410.31
CO2CH33.8052.111143.479-285375.075308.773108.68497.5481.963-1.897119910.04171210.2544392751.2191.48596110.637973762.57821227318.95403685-0.31849855347.084481571.11599732561.54887502-0.4161643623.4193819467.5584683050.67526094581.957777778-0.0638034829999999942.4955697751.40972854-0.1307395935.79744499-0.0112.870.330.45
CH2OCH33.7691.94144.964-239372.134310.914109.911108.8051.730-1.52875410.051940.303635841.16761.3632897610.562794693.11947507919.54013819-0.18388660645.881701331.06302139965.20084774999999-0.1966710013.4316235666.4249034180.65647431580.7908333330.00423001944.2542632729.51709866-0.03985552333.40668887-0.7812.070.010.03
OCH2CH33.7692.59144.973-239376.397313.16110.015109.0562.350-2.0175410.051940.2884644531.15521.3344870410.65246543.07792204419.7266085-0.24983699345.881701331.15908983765.20084774999999-0.2565584733.4316235666.4249034180.65647431580.759907407-0.21834442243.0914722439.0015178-0.53652460533.406688870.3812.470.22-0.24
Cyclopropyl3.9423.085140.132-216268.138299.824109.614110.32823.055-2.80351850.0294870.33505461.41291.996286419.5867691233.99614184618.58544897-0.03492063543.881701330.9561.95573525-0.0349206353.2608281716.2146447540.68383012990.424814815-0.31388888952.1626563230.677057410.52690911330.182661521.1413.53-0.03-0.21
Computed parameters observations for MRSET2
MRSET2MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMRFSIGMAp
5-Cl-1-Tetrazolyl4.4871.281148.576-589939.328310.918117.2183.656000000000011.214-2.348197120.1201910.6991319781.67942.820384369.0821033520000011.78526451215.644879970.0318254546.267587350.98606764760.7319808-0.3220198753.57246945910.589427870.7609709470.7103086420.12654963648.268743194.73326065000001-0.5970014566.9360403-0.6523.160.580.61
NHCS(NH2)4.7810.745150.6480.000318.599118.9980.828-1.805124910.0421260.6954690991.2281.5079849.7810903314.47730029418.61510292-0.11272617847.084481571.28127838864.30376252000001-0.1632088863.5724312518.4467121810000010.73600612170.7766666670.15691026846.8205332461.89044232-0.71272037663.9457679-1.422.190.230.16
NHCSCH34.8761.711157.105-474448.341328.214125.412104.3681.686-2.019124910.0421260.5524110891.23081.5148686411.046406943.33042643821.38973644-0.18947611952.73645431.31667839567.20084774999999-0.1738417313.5368867247.9497668570.73624762180.4675925930.19432140151.1033033656.6035875-0.96435989162.29651285-0.4223.40.270.12
NHSO2C2H54.9771.851184.784-568452.710377.402147.503123.3821.833-2.87315050.0212210.2595845060.30920.0956046421.268790653.81703436539.132292090.04635409469.213003570.8566746788.53214998-0.2336672093.8492239128.0456978080.68468427583.644722222-0.26490498956.4387402573.28489245999999-0.78688230261.27575491-0.6422.820.250.03
SCOC2H54.9222.76168.569-511215.553343.705143.035113.53932.455-2.501210410.0291680.4927643821.50982.2794960413.958741473.11936491629.04969223-0.24601248257.409744460.97144310176.72889087-0.246180373.6537567087.9069159970.72426375891.917628601-0.32462661961.2140448962.5418161-1.67969643360.780642370.6423.070.360.44
SOC3H74.921.609181.736-511814.671369.751147.316127.4431.42-1.664196410.0291640.2684326160.21030.0442260918.7792213.59501826136.9446074-0.19512819561.171159590.82895507986.53214998-0.2476341433.7622673917.3069950440.69600406193.041368313-0.18557782666.7666858150.64703376-1.36049668759.28424389-0.5230.520.49
SO2C3H75.0721.984193.7-558503.370397.421152.988130.66022.428-3.286310450.0212180.2694388860.24270.0589032923.450323393.589274746.21910183-0.26974045667.168334611.46059406792.52932500999999-0.5513803633.8553885427.6689916930.68701387293.5728343620.02984495663.1624663963.3269183-0.64816761159.825033-0.5522.790.540.72
SC3H74.8863.759173.232-465242.220355.845139.741125.7573.465-3.264131610.0361330.3007522421.32211.7479484115.778569253.60174165129.38489754-0.19291710555.236730210.943288763999999980.59772061-0.1654020853.6635327556.9120896080.70581154191.170200617-0.2346180264.0880058142.22142497-1.4549516858.395683941.6123.070.230
CHCHCO2CH35.0112.465172.302-333335.909358.239132.295120.10932.229-2.276322450.0212260.3807554681.58012.4967160116.958609573.26954986629.227070240.07491124754.04963921.03557480881.842833100000010.2529254453.7201287777.3667308890.67969325102.00106198-0.09292382352.5275470142.846237330.33195900334.957201240.3222.560.240.03
CO2C3H74.7333.169183.098-334085.115374.977143.669135.3382.73-2.524310450.0212180.3083007430.89159999999999990.7949505618.363829743.60357445133.0620634-0.20307883967.168334611.04497045292.52932500999999-0.3442822863.8553885426.8368220680.65632525101.9051388890.11325912657.0001663949.26555215-0.680337730999999935.138065811.0722.170.330.45
CONHC3H74.9481.919184.175-321710.529374.982146.173144.4022.185-2.219310450.0212180.3262168950.34790.1210344117.692469364.58411889832.14568666-0.09020937173.225639340.97181842398.58662974000001-0.1754970993.943465196.5239885610.653181054101.6551388890.03614656260.8589796343.35742164-0.6873898533.69533424-0.1923.870.340.36
Computed parameters observations for FSET1
FSET1MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMRFSIGMAp
SF54.253.375148.625-701935.983311.476121.61571.87285.176-5.617245810.04171720.6278497951.95063.804840369.8878885591.7414679221.066644690.14934633434.657946880.661327744000000147.12234032-0.5640348012.77190237212.000188960.670622226610.78337791-0.11223473845.308283193.365857141.27546837873.612436121.239.8900000000000010.570.68
NO3.1472.025109.887-224182.782250.84380.21167.53981.59-1.63640650.0722640.5630280870.93330.871048894.8588637281.8609870579.5429975570.42069238124.886435390.33639737737.35082883-0.098819285000000012.873140688.2336241370.70271602961.1875-0.051745132.882183142.353615440.18827306533.86862547-1.25.20.50.91
5-Cl-1-Tetrazolyl4.4871.281148.576-589936.255310.918117.2184.12111.214-2.348197120.0121910.6991319781.67942.820384369.0821033520000011.78526451215.644879970.0318254546.267587350.98606764760.7319808-0.3220198753.57246945910.589427870.7609709470.7103086420.12654963648.268743194.73326065000001-0.5970014566.9360403-0.6523.160.580.61
CN3.1661.575113.097-201186.311258.94581.8439999999999968.983999999999991.753-1.8240650.0722640.4913107811.24251.543806255.227866231.80681554310.148495650.29183909224.886435390.57721226837.350828830.0457907472.873140687.9263230120.74269760570.951388889-0.05066932635.283643137.362016190.08046660130.23709131-0.576.330.510.66
NCS4.2363.305132.77-449374.878290.402100.05570.069999999999993.167-3.01375410.051940.9831785251.22091.490596816.5840943731.7259790911.899319730.0512216830.083687961.79170796844.54808141-0.307723153.1820058159.643876440.81368541570.6643518520.25935748237.521743174.66464572-1.8689467266.6880081.1517.240.510.38
1-Tetrazolyl3.9961.082134.877-303362.876289.675103.42390.3220.596-1.64133660.01471530.5832313830.60650.367842258.1591136912.14534190514.470028850.07857451942.367452820.80720471960.7319808-0.0842597593.5724694598.5917203640.70767023670.696759259-0.16636857544.939687762.911502040.15841975332.01280571-1.0418.330.520.5
SOCH33.9920.551145.069-463102.877312.568111.49890.23380.741-1.10370740.059880.3460424450.53770.2891212911.246869622.57139350822.43006903-0.00455123241.512699850.76760883855.9770933-0.0282801573.2927701948.2370344630000010.73005790872.949718793-0.25006714750.1573609150.625854771.06525849167.38537135-1.5813.70.520.49
SO2CH34.1450.926154.357-509782.898330.141118.53593.067400000000011.661-2.657119910.04171210.240079660.57010000000000010.3250140113.800627162.56114894126.70640735-0.32169369247.084481570.9306405761.54887502-0.3307763283.4193819468.6680278049999990.71617910873.498930041-0.06590118448.6578697761.45356150.31544544666.79474598-1.6313.490.540.72
SOC2H54.4561.08162.313-487466.174337.941130.391109.64031.08-1.385119910.04171210.3230044370.78810.6211016114.39007213.07583973530.58226214-0.24788442551.609640470.91316006870.92878689-0.1866182543.5464393457.7022617970.71047694682.998930041-0.14922016659.0789956752.040266560.37045401762.93934163-1.0418.350.520.49
SO2C2H54.6091.455174.676-534145.999366.063135.542112.2172.089-3.01196410.02951640.2441789150.82050.6732202519.65403413.06682827238.5937969-0.23066846157.409744460.80452255676.72889087-0.3731549373.6537567088.0971500270.699513259000000183.541368313-0.28587797655.4747762468.57558684-1.39424342963.05720257-1.0918.140.540.72
SOC3H74.921.609181.736-511821.480369.751147.316127.9851.42-1.664196410.02951640.2684326160.21030.0442260918.7792213.59501826136.9446074-0.19512819561.171159590.82895507986.53214998-0.2476341433.7622673917.3069950440.69600406193.041368313-0.18557782666.7666858150.64703376-1.36049668759.28424389-0.5230.520.49
CONHC3H74.9481.919142.834-321700.415308.893109.793144.522.185-2.219310450.02082180.3631573570.34790.1210344117.186826034.57146967735.93219888-0.09020937173.225639340.97181842398.58662974000001-0.1754970993.943465196.5239885610.653181054101.6551388890.03614656260.8589796343.35742164-0.6873898533.69533424-0.5522.790.540.72
CHC(CN)24.851.432154.553-306381.886326.957117.8722.237-2.63305270.02082140.5953984911.54942.4006403611.446204212.22491022719.996009380.1057791840.039100020.98543722962.303762520.2543481733.461320148.5585054550000010.76183493101.5405555560.12268509550.5033317258.9666729-0.37796308128.923854540.0521.530.580.84
1-Pyrryl4.633.293149.585-273485.607314.736115.808114.71162.766-2.96133660.01471530.3302061440.86339999999999990.7454595611.380500443.35670419218.82561127-0.15089310336.257752431.11740813669.6836744-0.1676007623.484183727.1536749640.712608892100.4606481480.00550376357.3095535646.6456947-0.36251149731.141367450.9521.850.50.37
SO2C6H56.1922.361197.596-628659.316391.989172.951130.2343.572-4.691625150.00423940.4876018681.42442.0289153622.725165713.4634581850.955728320.1115368349.657842851.05898541288.58662974000001-0.3155664863.543465198.7216060220.747591138123.826865569-0.03772424176.2672502000000181.7297536-1.2755332355.017519121.2733.20.56000000000000010.7
2,5-diMe-1-Pyrryl5.5574.291183.793-322239.957368.13148.9283.427-3.556282860.00982350.3220639161.75623.0842384421.864837894.4073873533.42500954-0.0865675260000000169.440532739999991.01053454696.70165767-0.1540683473.7192945266.5809538240.686511032120.398148148-0.01514421373.3599196100000143.01956053-4.63876100731.258531971.9531.150.520.38
Computed parameters observations for GSET
GSETMR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMR(Classical)FSIGMAp
H2.6892.14297.747-143951.980231.02769.4169.1762.019-1.7819720.125270.1544587311.40341.969531563.7849194832.0815092577.478561941112012116.5039125160.699638623601.47E-1630.095931726.561576030.2665022501.0300
NH23.0570.915109.534-178282.992294.39679.86380.39131.202-1.32120500.1021420.2176136870.20670.042724895.2258475313.2934387729.6860464120.3666809528.083687960.48865043840.548081410.3085173252.8962915296.646989230.67525881160.844907407-1.16E-134.2145446215.678424650.42483773632.09946164-1.235.420.02-0.66
CH33.1522.641116.826-168309.725262.4586.34387.2582.456-2.18120500.1021420.2196505011.84983.421760046.1575541642.56377849411.633815870.2530.629190480.62543.093583930.252.8729055956.1375066840.67961453170.344907407-1.29E-138.1211147412.992371040.65753053330.131984460.56000000000000015.65-0.04-0.17
NHCONH23.9250.845138.478-282978.192297.02105.075100.3760.408-1.268124910.04171260.4911865480.32890.108175219.3315885744.75810974616.33981347-0.13259163847.084481571.02733112364.30376252000001-0.1580763273.5724312517.5590923820.66621237572.202592593-1.46E-142.2049332448.11125154-0.14086702735.35852632-1.313.720.04-0.24
CH2OH3.3051.104125.281-215011.460277.55193.96590.1821.207-1.01940650.07199999999999999640.3040206580.75910.576232817.2618230733.14537838913.516675310.13467046838.780719050.706795436000000153.24511250.102756773.3278195316.753594680.66715359371.360277778-2.22E-139.6407649127.937182270.69147743633.94088344-1.037.1900
CH2CH33.6163.17134.402-192666.750290.678103.784106.04812.926-2.56940650.0722640.2912468511.51472.294316098.5219328023.06986521315.86880722-0.0062540.22972860.876562559.54887502-0.006253.3082708355.8932361290.66626513680.360277778-2.95E-145.8088048922.36518490.59639957629.892841731.0210.3-0.05-0.15
CH2OCH33.771.94144.964-239370.564310.914109.911109.31.73-1.52875410.051940.303635841.16761.3632897610.562794693.11947507919.54013819-0.18388660645.881701331.06302139965.20084774999999-0.1966710013.4316235666.4249034180.65647431580.7908333334.23E-344.2542632729.51709866-0.03985552333.40668887-0.7812.070.010.03
Cyclopropyl3.9433.085140.132-216266.911299.824109.614110.4013.055-2.80351850.0295870.33505461.41291.996286419.5867691233.99614184618.58544897-0.03492063543.881701330.9561.95573525-0.0349206353.2608281716.2146447540.68383012990.424814815-3.14E-152.1626563230.677057410.52690911330.182661521.1413.53-0.03-0.21
CH2CH2COOH4.2691.903158.581-309723.716330.408126.445116.0241.621-1.536208630.02951740.7316428691.06521.1346510411.489958733.68874143521.617624890.12568590959.019384930.97820666979.483778380.3062291673.7849418277.1460990270.66444054792.408469388-7.96E-253.257451735.85243013-0.39112909535.54833792-0.2916.52-0.02-0.07000000000000001
CH(CH3)24.083.57150.787-217037.276316.674122.273.424-2.97370740.0589880.3394833041.78073.1708924911.556027663.62618722923.5495397-0.09259259347.367900480.97222222265.97400337000001-0.0925925933.1416192085.7187571610.65672985590.674814815-1.57E-154.5029193223.094194780.43132469429.648818531.5314.96-0.05-0.15
CH2OC2H54.2332.329165.623-263730.398346.428127.221128.46312.158-1.88131610.0361330.3539468211.4182.01072414.837026083.62623710926.717406990.0758104129999999955.236730210.82874194780.597720610.0502938753.6635327556.1858552270.64870756790.766527778-1.14E-151.0711697432.20417889-1.23043119932.88228769-0.2416.720.010.03
Si(CH3)34.9664.723179.342-398141.930358.561152.6563.552-3.128113160.0511140.3382041213.718313.8257548919.178647954.28769478339.53071163-0.09077607653.535606550.46430868868-0.0811485672.8333333336.2536032070.74588577892.2758007541.69E-2100.260246923.799080543.08323119548.340231642.5924.96-0.04-0.07000000000000001
3-Thienyl5.0093.676152.85-487293.160317.943121.065103.9443.315-3.526133660.01471530.5921804521.49642.2392129610.991369322.90082697218.1870284-0.08801401637.200847751.21880067871.95573525-0.0906092043.7871439618.4228774350.785828679101.2137976617.19E-265.3987197463.86464384-0.700793901000000159.331629811.8124.040.04-0.02
(CH2)3COOH4.7322.282177.194-334102.187360.892144.1852.174-1.967332420.02082330.7598559270.77720.6040398414.803907384.20821088227.75546439-0.00636639269.310044060.9182656795.28421252-0.0434241963.9701755216.8368220680.65632525102.383397109-6.13E-260.9451418433.229198-0.43209727435.138065810.2521.17-0.02-0.07000000000000001
CH2OC3H74.6972.858184.669-288092.629377.745144.711146.8962.498-2.159217850.02551820.3872915980.84019999999999990.7059360418.297550914.14595508533.5558488-0.06279613464.347798780000011.00245019996.58662974000001-0.0816772623.863465196.0041786030.642804838100.7552777787.69E-258.7588598830.008365770.23537242632.407206130.321.370.01-0.03
N(C2H5)24.9123.365177.438-275700.715354.506147.2433.099-2.73189340.02951580.3707520361.67522.8062950417.32977554.38731124329.56200849-0.17285952161.772870771.1303215485.94677016999999-0.1653351113.3056450065.7354019030.640301589100.416157407-2.80E-161.2097786435.896522530.10079522930.672117641.1824.850.01-0.9
CH2OC4H95.163.387203.59-312445.379408.98162.097165.3543.051-2.587344720.0182420.4325935480.55220.3049248423.494894364.66644790242.688540820.08707698171.332909060000010.754582839113.0961628-0.019979184.0391486725.8614326830.6381669800000001110.749166667-2.53E-366.4465500329.4826765-0.69269744631.987556710.8426.020.010.03
CH2OC6H55.8173.829196.241-358241.265394.445155.568146.2123.642-3.504476450.00523430.430522432.02194.0880796122.48421714.01087969236.253027070.21853742653.772870770.71137643692.701657670.125598853.5654483727.0803390390.702752556130.870185185-4.45E-271.863643740.195780960.41990325532.233450071.6632.190.020.04
Computed parameters observations for SIGMASET1
SIGMASET1MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMRFSIGMAp
B(OH)23.4281.595136.601-253199.768300.674100.8971.037-1.29770740.0589880.3438576120.0360.00129610.100186913.14400474419.84384380.03782772836.780719050.70726346751.2451125-0.0376609243.2028195317.6283693670.72311193962.674814815-0.16407416245.3516926843.953596241.10843364335.76915436-0.5511.04-0.070000000000000010.12
NCCl24.3262.555149.629-775077.954317.579116.2392.73-2.973124910.0421261.1552757072.48096.154864818.3045381441.76160455514.33672457-0.01913180433.384077991.3816851747.84847143-0.4906479793.18989809511.531993630.81772315470.5547839510.32284145443.8801431113.8489052-1.993338434113.70489180.4118.350.230.13
CH2Cl3.6442.704130.854-454901.652284.156100.64981.3452.489-2.40240650.0722640.9411561371.96373.856117696.7534620562.34074912612.521923910.2106349533.384077991.02385017445.84847143-0.0552392243.0565647628.4015751939999990.74002199670.226556927-0.02698865542.666162150.359070870.11035135180.363115720.1710.490.10.12
CH2I4.4593.234142.193-4490126.428301.921113.06680.9893.043-2.90440650.0722643.1086199532.63956.966960257.1624964442.27995217913.094973520.10300536133.384077991.77642332545.84847143-0.1902403593.05656476214.530616550.86656890270.417070617-0.04231017252.18752972149.5795496-1.827702243930.15666080000011.518.60.090.11
NHCOCF34.0672.27157.482-458097.545330.115121.72291.7151.961-2.307432580.02082580.7333921281.41992.0161160111.528425312.75477912822.692989840.10068224752.73645431.18226722967.200847749999990.2368218723.5368867249.9494814989999990.65974654986.0874589-0.04793795144.3386887267.16471536-0.57447397842.758315950.0814.30.360.12
NHCS(CH3)4.8771.711157.105-474497.260328.214125.4121.686-2.020124910.04171260.5524110891.23081.5148686411.046406943.33042643821.38973644-0.18947611952.73645431.31667839567.20084774999999-0.1738417313.5368867247.9497668570.73624762180.4675925930.19432140151.1033033656.6035875-0.96435989162.29651285-0.4223.40.270.12
NHCS(C2H5)5.342.24173.931-498854.387354.884144.0531.943-2.242201410.02951680.3387695491.3071.70824914.571896643.83273156927.84759887-0.01101192763.278574191.14125437782.59772061-0.0554687643.7544418467.5027827430.71760269590.449675926-0.04035017558.7909935155.01839694-2.68702466558.740023160.1228.050.270.12
NHCS(C3H7)5.8042.769191.975-523212.538384.681161.2942.496-2.270315050.02082210.2986935941.0191.03836119.435253914.35522741337.55733688-0.1572924373.225639341.59118370798.58662974000001-0.3504655943.943465197.1630748170.703432551100.4389351850.12348379766.4786836499999956.22122531-1.63277897555.76890450.6632.70.270.12
OCOC6H55.8523.62192.642-404234.122388.864155.842134.84373.549-3.652625150.00423940.3398373282.07334.2985728923.130137193.47907944546.850891630.16546093949.657842850.65375983688.58662974000001-0.1126739993.543465197.9227231820.71813006131.9983333330.0266899970.104950262.60443967-0.3835144633.034704851.4632.330.230.13
Computed parameters observations for SGMASET2
SIGMASET2MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS5pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC6pAATSC0mπMRFSIGMAp
CF33.1993.025126.134-353422.852276.98695.64872.7592.938-2.602113160.511140.269908851.22341.4967075640.440728294.41332223670.19343855-0.26028640178.442886960.659300444102.6167864-0.4437001913.5385098747.381926930.6759837909999999104.733768861-0.29683248977.5749733873.43571595-4.43654471355.276666610.885.020.380.54
SCF34.0053.81143.861-601620.080305.677114.33973.2473.784-3.496192100.03611600.4121659571.74663.0506115631.667725524.80776812861.623755780.13467491467.60842010.6848164879999999107.3716739-0.0378517193.7024715127.7274125170.709963163141.877054516-0.12028087280.1568594254.644264210.9721212732.619944231.4413.810.350.5
SCN3.9722.555134.532-449391.731292.237102.23268.872.036-2.28475410.051940.2626936861.91063.6503923651.100523415.217374474111.602904-0.1226424457.563300220.930398703100.9564806-0.2446046812.8844708737.9453157640.761230026184.649480453-0.102086254132.363849375.64971206-3.96404916146.13146880.4113.40.360.52
1-Tetrazolyl3.9961.082134.877-303364.858289.675103.42389.918000000000010.596-1.64133660.01471530.7284625982.30595.317174816.7043043741.7397761113.828065940.22197622430.629190480.68311438443.09358393-0.5361796382.8729055959.7356223209999990.66646566975.457083333-0.15305515237.167960171.546635859999990.74426626144.96635243-1.0418.330.520.5
CF2CF33.6943.42147.49-501168.979310.174119.37881.3483.821-3.429382140.02552280.6607429863.785814.332281649.2459033361.75564909818.61583460.04306177436.025831550.85262010250.490225-0.3583804373.15563906211.125400360.73334449975.132916667-0.30828211446.120390199.826666321.09455114871.34420141.689.230.440.52
COCH33.6521.581132.763-238647.906287.592101.68894.5021.867-1.79170740.059880.5543266071.68212.829460417.838539741.82245632114.494389640.02958886830.083687960.94592820844.54808141-0.2011182063.1820058159.643876440.81368541571.835709877-0.17102599743.533743164.6402160.06241355166.688008-0.5511.180.320.5
PO(OCH3)24.7130.9370000000000001189.765-545910.269371.817175.1461.713-1.756271030.02551900.5832313830.60650.367842258.1591136912.14534190514.470028850.07857451942.367452820.80720471960.7319808-0.0842597593.5724694598.5917203640.70767023670.696759259-0.16636857544.939687762.911502040.15841975332.01280571-1.1821.870.370.53
COC2H54.1162.11151.694-263007.787319.181119.118112.7032.123-2.013119910.04171210.5922613352.79757.826006259.43208071.75237097319.381974290.07707287540.22972860.9232537459.54887502-0.5125268893.30827083510.890618960.64800282886.78337963-0.32184526843.987869196.81067270.57480739845.947400250.0615.830.320.5
COC3H74.582.639170.553-287365.189350.35136.469132.2142.676-2.442196410.02951640.3154594530.95390.909925218.2307770970000012.57659423715.09517683-0.0015400341.512699850.90354103155.9770933-0.0220367973.2927701947.0622067570.68673279381.545740741-0.32345183243.5886947439.809419270.5436687333.471620680.5320.480.320.5
PO(OC2H5)25.6411.615227.716-594636.232439.486208.3182.569-2.447581340.01273000.4101972380.72260.5221507618.313708813.43115038339.22649536-0.50878978461.312869040.85725327575.77726248-0.3730068163.2946635868.0888948190.69593134684.6338460220.01856077963.9411604558.219182522.18007877760.26169748-0.131.160.370.53
CHNNHCOC6H57.0272.59221.825-449769.085441.053175.968156.9353.979-4.2111242340.00216140.2799603361.03011.0611060111.230859363.0739582720.56659374-0.25025146851.609640471.14610168970.92878689-0.257272223.5464393456.7036582470.67365059991.457777778-0.16437721951.2763848943.25191272-0.20241620733.215947290.4342.370.330.51
P=O(C6H5)28.5020000000000012.895266.528-690226.538497.861241.6195.568-5.6591590080.00057300.3183280380.74210.5507124114.677226413.59629387326.94762992-0.19202102561.171159591.01094893586.53214998-0.3305343423.7622673916.4386441310.663981151101.423055556-0.05979108358.9640750342.30909476-1.57340015932.861481080.759.290.310.53

Aliphatic sets observations:

Computed parameters observations for ALMR1 Set
ALMR1MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS1pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC4pAATSC0mπMRF
CH2Cl1.5961.46580.63200000000001-336034.569202.69555.81844.1441.38-1.203470.70742.0004388041.0971.2034091.4781184081.4056758583.973456044012.390359530.96076259311.245112501.4056390628.0009972299999990.66272193120.111282579013.8939906500128.76078680.610.490.1
CHNOH1.601-0.14480.008-129707.431206.20651.10348.1550.58-0.3092370.5100.377042267-0.14060.019768362.0327901991.8643860865.7332388230.73472850523.774437511.50377885223.774437510.775568812.6416041686.5596793090.5705898220.6944444440.00751587910.4313005512.30082560.00618874239.7891961-1.0210.280.25
CONH21.509-1.11478.235-129776.712199.82151.70849.745-0.8260.372130.57790.5566893389999999-0.62490.390500011.8091517182.8218092354.80372243021.774437511.5089238418.6045125102.0671680576.5596793090.57058982220.49700277611.404713171.0160640.49109179539.7891961-2.189.810.24
NHCH31.474-0.51878.94-83763.941200.0753.04660.823-0.1850.166470.70740.23707474-0.21580.046569641.8496034442.4186435194.826351671015.709505942.14160434912.3875778501.2387577854.5057849220.54536233520.1250.37074662712.084499851.0160640.53565755628.85710165-1.389.109999999999999-0.11
CF2CF31.6461.78198.01600000000001-382301.237229.97973.74444.8712.395-1.09564370.25580.4882257691.6412.6928812.7844152410.8184678927.344239374021.689219831.82141756123.0845411802.09859465312.183226470.53322694636.6458333330.32446309415.2156976419.150390430.67140139855.179919361.349.230.44
CH2CN1.5830.18581.988-106678.520208.54654.13549.4610.294-0.3322370.5100.8433338210.12080.014592642.028242981.4264934245.394034433016.919684541.41725094318.6045125102.0671680576.1157999070.62834098530.875-0.09230481614.1991617914.119056-0.05815000232.99768133-0.7310.110.21
CHCH21.5431.79776.283-73053.639197.24148.9152.5951.781-1.387470.70740.2519771191.1471.3156091.8555638491.8938587564.841769369019.019550011.518.6045125102.0671680574.6718833550.59951816430.250.512.362161791.0160640.67094952326.903557560.889.7899999999999990.07000000000000001
COCH31.604-0.20885.19799999999999-119780.747210.84257.49956.0240.2-0.1342130.57790.873836193-0.2440.0595362.2825507561.6745269875.839645487015.709505941.65774286812.3875778501.2387577855.8041864810.58759029931.50.48277549614.816523291.0160640.890094882999999935.7528108-1.1310.290.32
CH2CH31.5692.28184.782-73800.225209.74158.59568.3062.028-1.507470.70740.276325123-0.18540.034373162.2687362462.1430610435.597689965012.053747811.83333333315.0845411801.3713219264.0056909320.56311072430.250.37517.036633431.0160640.67372204224.013092691.4310.3-0.05
Computed parameters observations for ALMR2 Set
ALMR2MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS1pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC4pAATSC0mπMRF
CCl32.5792.481106.08-909199.610242.22284.5340000000000131.9292.469-2.3976330.5161.054295052.02934.118058492.4146150560.8024461815.822421742014.4902250.5388069398.49022499601.06127812416.491254140.88924992520.259259259029.8534716400229.67154151.6120.120.31
SOC3H72.872-0.320128.642-392982.484282.57100.75590.803-0.035-0.14818990.289320.581989587-0.6440.4147366.8506758552.70952603915.11083352-0.23955642530.780719051.3483789950.490225-0.1367374893.1556390626.6278272460.63809618342.517575446-0.11049467236.3467805322.43165592-1.07503183372.89699262000001-1.16230.52
SC3H72.8391.899123.606-346370.699274.42894.9000000000000188.584999999999992.009-1.7517910.353200.3082073780.46780.218836845.6023724862.69515100812.90232253-0.21038713925.384077991.02073820245.09358393-0.0347898653.0062389296.0033547550.6486199640.730066872-0.11877961933.6681005314.94960805-1.06626871471.523364461.0622.580.23
COC3H72.5320.850123.264-168498.700273.97892.4629999999999993.489999999999991.010-0.75018990.289320.327278988-0.45580.207753645.6821734172.69888679412.8725289-0.28207066930.780719051.59461048950.490225-0.4041943923.1556390625.3795728090.59206324951.377314815-0.01055017130.1919035819.90548192-0.05367842432.73485148-0.0519.30.32
OCOC3H72.6851.240128.858-215210.768283.02398.2930000000000197.5061.034-0.78241500.204500.389318507-0.19070.036366496.9221268862.71910817915.00705332-0.1330386336.267587351.79932060755.9770933-0.3955372143.2927701946.004004680.58548538251.789351852-0.10826495729.0987786131.01808879-0.52345760337.048247440.3621.770.41
CO2C3H72.6851.240130.814-215213.228288.33298.47997.4380.993-0.76443210.204520.5593392190000001-0.30630.093819696.8156646962.72266381215.14557932-0.18373852336.267587351.79932060753.9770933-0.1409880563.1751231356.004004680.58548538251.8593981480.04334105428.2279949331.055866240.18335853437.048247440.3621.460.33
(CH2)3COOH2.6851.393127.954-215215.126280.80798.5639999999999997.717200000000011.276-0.83143210.204520.9112881350000001-0.72970.532462095.8819897363.28342186113.38997150.02587088938.957543291.54506004956.73198080.0001023.3371753416.004004680.58548538252.359398148-0.01971197232.1729703926.00553848-0.10722009637.048247440.5121.17-0.02
CONHC3H72.901-0.020134.909-202843.965292.995103.127105.8050.448-0.46443210.204520.569029039-0.850.72257.5085034063.67447975916.00721389-0.07331244841.839369081.66240165161.54887502-0.0458195413.4193819465.6157813320.58505399251.6093981480.03273592332.0868081824.56802930.17213421834.23698846-0.8622.690.34
OC4H92.6491.539132.07-169216.440290.48999.598109.7651.330-0.85520760.25350.359328606-0.56490.319112016.5744616863.22982400614.910812870.0682938419999999930.039100021.89920389359.54887502-0.0549341123.3082708354.8938230560.57064258250.586805556-0.0418290930.857472116.86699993-0.24931666930.988401950.5721.120.25
CH20C3H72.6491.399133.604-169222.653295.65399.163109.9091.205-0.77320760.25350.325803913-0.02650.0007027.2546465993.21316516315.92136612-0.16566125328.039100021.89920389357.54887502-0.114949763.1971597234.8938230560.57064258250.6450.02727866929.9866884319.001402080.13007267130.988401950.5721.370.01
Computed parameters observations for ALFSET1
ALFSET1MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS1pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC4pAATSC0mπMRF
Br1.4181.07666.726-1631175.336178.10944.28524.4721.39-1.1924113.4874417260.99110.982279210.64066687600000010.876790112.15979495706.8547529720.56045851900018.788362440.80483580810.23379629607.43499466500945.8557570.28.8000000000000010.44
Cl1.1330.936000000000000160.891-311673.261168.41238.5324.7811.038-0.93500000000000014112.4508252010.84660.716731560.5633870610.9359079761.9648855606.8547529720.8078260630009.9984655549999990.700644192000000110.16358024705.69466493500178.85355360.065.930.41
F0.6570.49648.356-86771.813146.77127.36426.0410.897-0.4594111.5627704540.5820.3387240.3966748531.0399791141.59383052106.8547529722.4789463330006.8043756630.50627293411.502.4480498180055.3194261-0.381.050.43
I1.9481.46673.298-4346901.028189.02150.92723.9271.592-1.4384113.9285840881.52242.317701760.74483857499999990.8378633882.43128653606.8547529720.50272834900028.385589621.0802849110.243777778012.03586636002444.5388380.5913.760.4
CF2CF31.6461.78198.01600000000001-382301.767229.97973.74444.9572.395-1.90564370.25580.4882257691.6412.6928812.7844152410.8184678927.344239374021.689219831.82141756123.0845411802.09859465312.183226470.53322694636.6458333330.32446309415.2156976419.150390430.67140139855.179919361.349.230.44
OCOCH31.7580.18290.84-166491.981219.8463.42259.7790.225-0.1687120.408180.62541242100000010.02110.0004452.7683583241.7002715816.8388299250.76129720822.54397281.99704197728.54397280.7981427432.5949066186.7306163120.57783113831.912037037-0.65621722613.7233983213.447056-1.11556912641.08573552-0.7211.850.41
OCOC2H52.2210.711109.98-190853.336251.82880.94678.6870.482-0.3718380.289310.2219821930.09730.009467294.3991822422.19884514310.29348982-0.23751060829.302968911.87360920241.7931939-0.0294825652.9852281366.289459250.58247835841.824074074-0.0374158621.4110884623.32949927-0.11031607538.76034049-0.1817.120.41
OCOC3H72.6851.24128.858-215212.317283.02398.2930000000000197.4821.035-0.78241500.204500.389318507-0.19070.036366496.9221268862.71910817915.00705332-0.1330386336.267587351.79932060755.9770933-0.3955372143.2927701946.004004680.58548538251.789351852-0.10826495729.0987786131.01808879-0.52345760337.048247440.3621.770.41
Computed parameters observations for ALFSET2
ALFSET2MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS1pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC4pAATSC0mπMRF
CONH21.509-1.11478.235-129776.453199.82151.70849.7066-0.8260.3702130.57790.5566893389999999-0.62490.390500011.8091517182.8218092354.80372243021.774437511.5089238418.6045125102.0671680576.5596793090.57058982220.49700277611.404713171.0160640.49109179539.7891961-2.189.810.24
CHNOH1.601-0.14480.008-129707.656206.20651.10347.9860.581-0.3092370.5100.377042267-0.14060.019768362.0327901991.8643860865.7332388230.73472850523.774437511.50377885223.774437510.775568812.6416041686.5596793090.5705898220.6944444440.00751587910.4313005512.30082560.00618874239.7891961-1.0210.280.25
CH2CN1.5830.18581.988-106680.430208.54654.13549.5420.294-0.3322370.5100.8433338210.12080.014592642.028242981.4264934245.394034433016.919684541.41725094318.6045125102.0671680576.1157999070.62834098530.875-0.09230481614.1991617914.119056-0.05815000232.99768133-0.7310.110.21
OCH2CH31.7220.48194.117-120502.477227.81264.76871.5410.438-0.1782370.5100.2615164450.30090.090540812.9963448542.187424867.3911201220.47489156419.019550012.15918438631.5097750.4849365232.6258145845.0047929060.5562047930.680555556-0.34033503815.482091816.561576-0.75329480332.994009-0.5111.930.22
SC2H52.3751.371104.694-322011.899243.23377.50469.831.67-1.4872370.5100.2016393581.04561.093279363.7264985952.1762254719.1643958600000010.49195729519.019550010.96898371731.5097750.3470370232.6258145846.3362226050.66089540930.7011316869999999-0.05934640625.980410386.561576-0.33921708882.120035079999990.5217.930.23
OC3H72.1861.01113.147-144860.039259.24682.20890.947999999999990.777-0.4417910.353200.316806514-0.27690.076673614.659841362.70726188410.83549915-0.30066108425.384077991.99715161845.09358393-0.1939903343.0062389294.9382109960.56486746540.6111111110.1376372223.1697819612.636824050.55820946931.793589980.0316.520.22
CHCHCO2CH32.7361.326123.874-214471.957280.90387.98883.111999999999991.055-0.92141500.204500.2504220970.81180.659019246.8931779762.35520155214.83932999-0.20174690441.093583931.60839300949.09358393-0.58543174099999993.2729055956.6701619660.61031313451.969907407-0.18438937123.7553755638.72360372-0.709289949999999938.210502650.2821.850.24
OC4H92.6491.539132.07-169219.291290.48999.598110.011.33-0.85520760.25350.359328606-0.56490.319112016.5744616863.22982400614.910812870.0682938419999999930.039100021.89920389359.54887502-0.0549341123.3082708354.8938230560.57064258250.586805556-0.0418290930.857472116.86699993-0.24931666930.988401950.5721.120.25
CHCHCO2C2H53.21.855144.476-238832.489316.353105.264101.8121.483-1.25582970.144750.2337961191.06221.1282688411.347816452.8630866222.07019563-0.32569053749.058650031.58929925263.54887502-0.751142753.5304930576.3371155310.60851397261.935185185-0.21125336430.5722820349.59715052-0.95561857236.880900890.8226.030.24
2-Benzothiazolyl4.4382.579141.13-473647.133303.713108.52391.718999999999991.78-2.17178680.241080.1746183171.1451.3110259.4008810710000012.20573052917.24886905-0.58510011348.73198080.73285578462.7319808-0.4124926163.6901165188.7664658960.77589119481.407211934-0.29610670259.1240261257.10647821-2.71786196863.271915521.7838.880.25
CHCHCO2C3H73.6632.384163.517-263193.239347.679122.76120.1911.823-1.517153610.1021080.2571613790.48440.2346433614.240554783.38292665528.06314996-0.25712328357.019384931.57592502878.72889087-0.5577663793.7489948046.099225220.60722885771.9172685190.10034093638.2599721740.93915180.65205443835.795294141.3626.50.24
OCOC6H53.8052.111142.888-285373.947308.39106.68697.447999999999991.963-1.897119910.0421210.2544316161.2191.48596110.637765362.5793790918.9537612-0.31849855347.084481571.14188317561.54887502-0.4161643623.4193819467.5584683050.67526094581.957777778-0.0638034829999999942.4955697751.40972854-0.42323688335.797444991.2232.330.23
CHCHCOC6H54.632.755162.287-286611.859339.43122.879117.7462.676-2.578196410.0291640.279161941.74463.0436291614.327388263.32288773824.93336059-0.14979261552.322518920.99831293678.72889087-0.3543635283.7489948046.9558649970.689191046101.603611111-0.06568176753.6206719849.38754226-0.548721598999999932.909168141.8139.050.22
Computed parameters observations for ALLOGP2 Set
ALLOGP2MR(Computed)PCCMA (Angstrom sqd)TE (kcal/mol)CAA (Angstrom sqd)CSEV (Angstrom cubed)Harmonic Zero Point EnergylogPlogSBalaban IndexTotal ConnectivityWiener IndexE1mALogPALogp2AuRDF10uVsMATS5vTIC1GATS1pTIC3MATS5mIC3AMWMpnCMAXDNMATS4pATS2pAATS4mATSC4pAATSC0mπMRF
Cl1.1330.936000000000000160.891-311673.059168.41238.5324.6961.038-0.9354112.4508252010.84660.716731560.5633870610.9359079761.9648855606.8547529720.8078260630009.9984655549999990.700644192000000110.16358024705.69466493500178.85355360.065.930.41
SCH31.9110.84285.23099999999999-297652.622209.65960.16450.4871.33-1.218470.70740.1184347110.79520.632343042.0198642861.6780694665.506658606011.019550010.9059076867.84962500700.8721805566.8910023550.68135449120.6759259260.39919862717.058775631.0160641.99715402599.28490289-0.0213.330.2
CCH1.3660.92367.34999999999999-72301.990184.60940.74637.1491.013-0.819470.70740.2128900141.40691.979367611.2237486731.2921681444.214210687014.896596951.1666666678.84412953201.2634470765.7187571610.65672985530.3472222220.758.5769159551.0160640.5545603229.648818530.018.250.19
Et-COOH2.2210.864109.057-190857.768249.58881.20200.723-0.41718990.289320.911244348-0.44170.195098893.9699929152.7622133399.438576923999999-0.26921428433.651484451.55716988744.54808141-0.8087765843.1820058156.289459250.58247835842.377314815-0.03776807624.4852802428.07737833-0.13362544938.76034049-0.0316.52-0.02
OC3H72.1861.01113.147-144860.039259.24682.20890.947999999999990.777-0.4417910.353200.316806512-0.27690.076673614.6598414112.70726140210.83549923-0.30066108425.384077991.99715161845.09358393-0.1939903343.0062389294.9382109960.56486746540.6111111110.1376372223.1697819612.636824050.55820946931.793589980.0316.520.22
CH2OC2H52.1860.87114.572-144861.832264.21481.7219999999999991.019000000000010.866-0.5107910.353200.2928139550.55130.303931695.3375154172.69218471311.82823149-0.04067942221.384077991.99715161831.093583930.0328932782.0729055954.9382109960.56486746540.65625-0.40580169122.2989982817.95995047-1.1755662931.793589980.0316.720.01
COC3H72.5320.85123.264-168500.641273.97892.4629999999999993.7541.01-0.75018990.289320.327278988-0.45580.207753645.6821734172.69888679412.8725289-0.28207066930.780719051.59461048950.490225-0.4041943923.1556390625.3795728090.59206324951.377314815-0.01055017130.1919035819.90548192-0.05367842432.73485148-0.0519.30.32
NHCOC6H54.0210.861145.573-272992.002310.396110.143107.0871.418-1.600119910.0421210.2652326270.67530.4560300910.569928453.55632959318.89723317-0.27181342552.73645431.04515264967.20084774999999-0.3123597413.5368867247.108863890.6701272381.707777778-0.13004066746.0554273347.0606293-0.89729668234.41319316-0.0334.280.09

Data Sets Description

Aromatic Sets

PISET1: π is constant

PISET2: π is constant

MRSET1: MR is constant

MRSET2: MR is constant

FSET1: F is constant

GSET: No constant Parameter

SIGMASET1: σ(p) value is constant

SIGMASET2: σ(p) value is constant

Aliphatic Sets

ALMR1: MR is constant

ALMR2: MR is constant

ALFSET1: F is constant

ALFSET2: F is constant

ALLOGP2: σ is constant

Regression Analysis was carried out in each compound set seperately using Minitab 17 [7].

 

RESULTS AND DISCUSSION

Linear Regression Analysis was done for all the computed parameters in order to find their relation with empirical descriptors and with other parameters. Correlation coefficients (R-square) of various ChemDraw computed parameters with empirical parameters as well as other ChemDraw computed parameters are given below:

Correlation of CAA with other parameters
Data SetπMRFSigmaTEHZPCMATotal ConnectivityBalaban IndexWiener IndexCSEVlogPlogs
PISET10.18370.83000.0430.0350.1680.9540.9950.7530.7040.7480.9570.3110.273
PISET20.19750.66620.2070.0050.1720.8050.9910.5780.7070.6760.8650.0700.002
MRSET10.20200.17630.2780.2960.3450.0840.9910.5530.5980.6680.9150.0760.026
MRSET20.06010.00030.0090.0310.0650.7770.9920.5270.5290.3930.8740.2730.226
FSET10.08980.59840.1160.0340.2970.5100.9910.4180.4740.5120.9520.0570.141
GSET0.14820.82880.0340.0090.4030.9290.9520.6670.7230.7470.9180.2010.187
SIGMASET10.13520.85950.3400.1650.0900.9340.9960.8180.6410.7050.9650.1220.139
SIGMASET20.00020.89660.1510.1120.3950.7990.9970.1600.8130.8010.9550.3550.444
Data SetπMRFTEHZPCMATotal ConnectivityBalaban IndexWiener IndexCSEVlogPLogs
ALMR10.1860.0450.4150.3670.8000.0610.3840.0060.0390.9740.6950.7730.7980.8970.2560.063
ALMR20.3050.2130.0250.9350.9910.7900.3190.4360.8750.4470.658
ALFSET10.0450.8060.0680.8720.9990.8390.4770.7070.9960.0620.041
ALFSET20.8230.7690.0310.9120.9980.9060.7650.7710.9860.7300.680
ALLOGP20.2980.8480.2430.4980.9970.9430.4930.6180.9870.0540.096
Correlation of CMA with other parameters
Data SetπMRFSigmaTEHZPTotal ConnectivityCAABalaban IndexWiener IndexCSEVlogPLogs
PISET10.1880.8650.0420.0330.1540.9580.7590.9950.7500.7920.9800.3520.325
PISET20.1860.7260.1640.0080.1740.7970.5860.9910.7040.6760.9200.0020.008
MRSET10.1580.1550.2460.2940.3530.0780.5980.9910.6350.7090.9540.0470.046
MRSET20.0750.0100.0130.0370.0860.8020.5140.9920.5110.3800.9210.2880.218
FSET10.1250.6420.1210.0450.3010.4970.4620.9910.5070.5570.9780.0720.164
GSET0.2250.8880.0140.0260.4580.9640.7350.9520.7150.7520.9840.2640.249
SIGMASET10.1520.8840.3700.1410.0730.9350.7930.9960.6170.6780.9840.1390.152
SIGMASET20.0010.8900.1410.1270.4180.8040.1600.9970.7970.7820.9750.3460.432
Data SetπMRFTEHZPTotal ConnectivityCAABalaban IndexWiener IndexCSEVlogPLogs
ALMR10.2200.0710.3430.4170.7980.0590.4080.0010.0240.5950.9740.8020.8010.9700.2800.079
ALMR20.3560.2460.0150.9310.8260.9910.3690.4860.9200.4930.694
ALFSET10.0500.8030.0640.8680.8400.9990.4880.7160.9970.0040.003
ALFSET20.8390.7960.0280.9160.9000.9980.7700.7870.9940.7460.706
ALLOGP20.3170.8630.2270.4790.9350.9970.5140.6380.9950.0090.015
Correlation of CSEV with other parameters
Data SetπMRFSigmaTEHZPCMACAABalaban IndexWiener IndexTotal ConnectivitylogPLogs
PISET10.1830.8860.0340.0280.1160.9480.9800.9570.8030.8390.7320.4080.423
PISET20.1390.7910.0530.0220.1670.7710.9200.8650.5760.5620.5070.0100.045
MRSET10.0710.0660.2400.3040.2800.0360.9540.9150.7040.7670.6010.0040.132
MRSET20.1040.0140.0190.0520.1400.7180.9210.8740.3460.2330.5000.3120.210
FSET10.1610.6400.1340.0390.3480.4560.9780.9520.5860.6290.4570.1040.215
GSET0.2890.8990.0030.0130.4860.9530.9840.9180.6570.6940.7100.3080.290
SIGMASET10.1670.9270.3760.0910.0450.9400.9840.9650.5130.5720.7000.1500.148
SIGMASET20.0060.8130.1150.1800.4830.7860.9750.9550.7000.6790.1510.2950.358
Data SetπMRFTEHZPCMACAABalaban IndexWiener IndexTotal ConnectivitylogPLogs
ALMR10.2590.1010.2560.5100.5980.4900.4530.0000.2600.9700.8970.8160.7870.4930.3040.101
ALMR20.4850.4440.00010.7760.9200.8750.3920.4900.7530.6020.724
ALFSET10.0750.7960.5400.8350.9970.9960.5260.7430.8360.00020.000
ALFSET20.8650.8180.0300.9170.9940.9860.7420.7750.8690.7640.733
ALLOGP20.3460.8570.2120.4390.9950.9870.5060.6310.9210.0090.016
Correlation of TE with other parameters
Data SetπMRFSigmaTotal ConnectivityHZPCMACAABalaban IndexWiener IndexCSEVlogPlogS
PISET10.1560.0830.0010.0020.4080.4440.1540.1680.0600.0930.1160.0170.001
PISET20.0030.0410.0130.0050.3330.3120.1740.1720.0910.1220.1670.1390.050
MRSET10.1350.2270.0060.0060.6980.3970.3530.3450.0640.1640.2800.1280.088
MRSET20.0320.1890.2790.1050.0480.3120.0860.0650.0290.0600.1400.0660.201
FSET10.0140.0490.3390.0000.0540.0170.3010.2970.1610.1420.3480.1130.272
GSET0.2390.6760.1160.0540.5740.2720.4580.4030.3430.4340.4860.1480.282
SIGMASET10.3560.0080.0610.4300.2400.1880.0730.0900.1170.1330.0450.1550.089
SIGMASET20.0990.3060.0090.2880.0600.0810.4180.3950.3580.3390.4830.4020.422
Data SetπMRFTotal ConnectivityHZPCMACAABalaban IndexWiener IndexCSEVlogPlogs
ALMR10.1590.0090.2630.2890.8080.2330.2680.0500.4580.4170.3670.5140.4860.5100.1940.093
ALMR20.2030.0290.0510.9380.7980.8000.3150.4270.5980.3090.563
ALFSET10.1080.0130.0810.1990.0590.0610.1080.1660.4900.1350.226
ALFSET20.6140.6930.0950.2240.4080.3840.2910.4370.4530.5120.721
ALLOGP20.0000.0220.0770.0110.0010.0060.0850.0050.0000.3510.387
Correlation of HZP with other parameters
Data SetπMRFSigmaTETotal ConnectivityCMACAABalaban IndexWiener IndexCSEVlogPLogs
PISET10.0940.7900.2370.4060.4440.7590.9580.9540.5890.6640.9480.2030.167
PISET20.0100.4470.0110.2370.3120.3530.7970.8050.3930.3690.7710.0320.040
MRSET10.0920.3050.2500.2850.3970.1660.0780.0840.0360.0080.0360.0860.247
MRSET20.0790.0080.0750.0040.3120.7160.8020.7770.2720.1300.7180.2680.032
FSET10.0020.5890.0170.0070.0170.4320.4970.5100.3810.4100.4560.0020.000
GSET0.1670.7510.0250.2110.2720.6630.9640.9290.7090.7190.9530.2490.199
SIGMASET10.2090.8380.1380.7390.1880.7130.9350.9340.7810.8430.9400.4120.696
SIGMASET20.0420.7350.1550.1540.0810.1360.8040.7990.5050.5210.7860.0400.094
Data SetπMRFTETotal ConnectivityCMACAABalaban IndexWiener IndexCSEVlogPLogs
ALMR10.0040.0010.4450.4580.9380.1990.2240.0110.2840.0240.0390.1500.1830.2600.0000.003
ALMR20.2590.1210.0450.7940.9310.9350.2710.3870.7760.3750.621
ALFSET10.0080.6690.0960.7670.8680.8720.2830.5330.8350.1330.146
ALFSET20.7160.6010.0160.7860.9160.9120.5970.5850.9170.6280.505
ALLOGP20.0230.4270.0000.3350.4790.4980.2290.2640.4390.0920.067
Correlation of Balaban index with other parameters
Data SetπMRFSigmaTEHZPCMACAATotal ConnectivityWiener IndexCSEVlogPlogS
PISET10.3010.8590.0010.0010.0600.5890.7500.7040.5760.9910.8030.6740.732
PISET20.4910.6330.2920.0950.0910.3930.7040.7070.6460.9710.5760.0000.116
MRSET10.0050.0280.4000.4410.0640.0360.6350.5980.4030.9650.7040.0400.354
MRSET20.0070.0080.0150.0480.0290.2720.5110.5290.1720.9560.3460.0680.094
FSET10.2500.5630.3540.0380.1610.3810.5070.4740.4940.9660.5860.2300.377
GSET0.0730.6860.0810.0420.3430.7090.7150.7230.5740.9790.6570.1030.128
SIGMASET10.1520.3340.3250.2570.1170.7810.6170.6410.8260.9890.5130.1680.249
SIGMASET20.0350.8800.0920.0910.3580.5050.7970.8130.0840.9960.7000.5810.757
Data SetπMRFTEHZPCMACAATotal ConnectivityWiener IndexCSEVlogPlogs
ALMR10.1800.2790.3800.5140.3150.1080.2910.0850.1500.8020.7730.7020.9860.8160.2560.056
ALMR20.1600.0480.0030.2710.3690.3190.7090.9810.3920.2580.342
ALFSET10.4500.1510.0890.2830.4880.4770.6310.9300.5260.2660.197
ALFSET20.5900.7100.0000.5970.7700.7650.7720.9370.7420.6060.662
ALLOGP20.1850.8310.0900.2290.5140.4930.4620.9810.5060.3060.432
Correlation of Wiener Index with other parameters
Data SetΠMRFSigmaTEHZPCMACAABalaban IndexTotal ConnectivityCSEVLogPLogs
PISET10.3540.8880.0000.0020.0930.6640.7920.7480.9910.6640.8390.6570.714
PISET20.3950.6590.3290.1170.1220.3690.6760.6760.9710.7460.5620.0020.188
MRSET10.0000.0510.3510.4290.1640.0080.7090.6680.9650.5670.7670.0200.280
MRSET20.0030.0030.0570.0860.0600.1300.3800.3930.9560.0480.2330.0390.092
FSET10.2700.6990.3240.0070.1420.4100.5570.5120.9660.6570.6290.1850.341
GSET0.0930.7630.1030.0490.4340.7190.7520.7470.9790.6880.6940.1220.168
SIGMASET10.1510.4060.3210.3080.1330.8430.6780.7050.9890.8630.5720.1750.264
SIGMASET20.0310.8800.0770.0740.3390.5210.7820.8010.9960.0900.6790.5590.747
Data SetΠMRFTEHZPCMACAABalaban IndexTotal ConnectivityCSEVLogPLogs
ALMR10.1220.2460.4780.4860.1830.8010.7980.9860.8020.7870.1940.027
ALMR20.2040.0500.0070.4270.3870.4860.4360.9810.8150.4900.3270.449
ALFSET10.2470.3090.0210.1660.5330.7160.7070.9300.8480.7430.0840.052
ALFSET20.6840.8790.0040.4370.5850.7870.7710.9370.8100.7750.6540.771
ALLOGP20.2270.9020.1290.0050.2640.6380.6180.9810.5920.6310.2140.317
Correlation of Total Connectivity with other parameters
Data SetπMRFSigmaTEHZPCMACAABalaban IndexWiener IndexCSEVLogPLogs
PISET10.4230.7000.0020.0010.4080.7590.7590.7530.5760.6640.7320.2320.286
PISET20.0850.6180.3060.0910.3330.3530.5860.5780.6460.7460.5070.0010.211
MRSET10.0160.1190.0210.0930.6980.1660.5980.5530.4030.5670.6010.0010.043
MRSET20.0660.0260.2150.0790.0480.7160.5140.5270.1720.0480.5000.1940.023
FSET10.1730.7830.2030.0500.0540.4320.4620.4180.4940.6570.4570.0370.132
GSET0.1170.7740.0790.0270.5740.6630.7350.6670.5740.6880.7100.1270.196
SIGMASET10.0330.5190.5130.3330.2400.7130.7930.8180.8260.8630.7000.0500.115
SIGMASET20.0430.1880.0020.2220.0600.1360.1600.1600.0840.0900.1510.0010.018
Data SetπMRFTEHZPCMACAABalaban IndexWiener IndexCSEVLogPLogs
ALMR10.0040.0940.7310.2890.8080.2330.2680.0500.2840.5950.6950.7020.8020.4930.0300.009
ALMR20.2930.0970.0180.7940.8260.7900.7090.8150.7530.4540.681
ALFSET10.0280.4380.0030.7670.8400.8390.6310.8480.8360.0050.011
ALFSET20.7160.7410.0160.7860.9000.9060.7720.8100.8690.6670.624
ALLOGP20.3620.7880.3690.3350.9350.9430.4620.5920.9210.0010.000
Correlation of logP with other parameters
Data SetπMRFSigmaTEHZPCMACAACSEVBalaban IndexWiener IndexTotal ConnectivityLogs
PISET10.2550.5040.0100.0070.0170.2030.3520.3110.4080.6740.6570.2320.709
PISET20.0190.0050.0000.2210.1390.0320.0020.0700.0100.0000.0020.0010.397
MRSET10.8810.1950.0420.0470.1280.0860.0470.0760.0040.0400.0200.0010.592
MRSET20.8150.0050.0540.0150.0660.2680.2880.2730.3120.0680.0390.1940.530
FSET10.7090.0350.0790.0000.1130.0020.0720.0570.1040.2300.1850.0370.874
GSET0.9150.3520.1270.0070.1480.2490.2640.2010.3080.1030.1220.1270.898
SIGMASET10.8590.1860..0540.0630.1550.4120.1390.1220.1500.1680.1750.0500.921
SIGMASET20.5290.3390.2030.0880.4020.0400.3460.3550.2950.5810.5590.0010.916
Data SetπMRFTEHZPCMACAACSEVBalaban IndexWiener IndexTotal ConnectivityLogs
ALMR10.9680.0010.0010.1940.3090.1350.5120.3510.0000.2800.2560.3040.2560.1940.0300.897
ALMR20.9350.2080.1540.3750.4930.4470.6020.2580.3270.4540.911
ALFSET10.8960.0220.2450.1330.0040.0620.00020.2660.0840.0050.956
ALFSET20.9200.7420..0020.6280.7460.7300.7640.6060.6540.6670.910
ALLOGP20.0890.1590.0370.0920.0090.0540.0090.3060.2140.0010.959
Correlation of logS with other parameters
Data SetπMRFSigmaTEHZPCMACAACSEVBalaban IndexWiener IndexTotal ConnectivityLogP
PISET10.3370.5620.0260.0660.0010.1670.3250.2730.4230.7320.7140.2860.709
PISET20.0270.1640.0330.4880.0500.0400.0080.0020.0450.1160.1880.2110.397
MRSET10.3900.1410.0690.0970.0880.2470.0460.0260.1320.3540.2800.0430.592
MRSET20.2210.0010.0000.0010.2010.0320.2180.2260.2100.0940.0920.0230.530
FSET10.5610.0800.2310.0060.2720.0000.1640.1410.2150.3770.3410.1320.874
GSET0.9090.4330.0310.0030.2820.1990.2490.1870.2900.1280.1680.1960.898
SIGMASET10.7300.1830.1170.1580.0890.6960.1520.1390.1480.2490.2640.1150.921
SIGMASET20.3620.5190.1070.0630.4220.0940.4320.4440.3580.7570.7470.0180.916
Data SetπMRFTEHZPCMACAACSEVBalaban IndexWiener IndexTotal ConnectivityLogP
ALMR10.9440.0540.0210.0930.5630.2260.7210.3870.0030.0790.0630.1010.0560.0270.0090.897
ALMR20.7640.1300.0310.6210.6940.6580.7240.3420.4490.6810.911
ALFSET10.8960.0050.1450.1460.0030.0410.0000.1970.0520.0110.956
ALFSET20.8880.8850.0040.5050.7060.6800.7330.6620.7710.6240.910
ALLOGP20.0720.2040.0290.0670.0150.0960.0160.4320.3170.0000.959

Correlation coefficient of various Dragon computed parameters with empirical descriptors are given below.

Correlation of E1m with other parameters
Data SetΠMRFSigma
PISET10.2480.1230.1110.159
PISET20.0110.0770.0090.003
MRSET10.2190.2330.0000.021
MRSET20.1770.0030.0010.010
FSET10.1040.0240.0340.000
GSET0.0040.2960.0240.032
SIGMASET10.2700.0860.0660.334
SIGMASET20.1640.1070.3560.116
Data SetπMRF
ALMR10.0040.2780.021
ALMR20.0530.0300.009
ALFSET10.0140.1090.001
ALFSET20.4030.3390.147
ALLOGP20.2960.2130.227
Correlation of AlogP with other parameters
Data SetΠMRFSigma
PISET10.0000.1660.0010.061
PISET20.1110.0210.0000.468
MRSET10.6600.1660.0000.010
MRSET20.0760.0200.0580.066
FSET10.4250.0160.2480.008
GSET0.6070.0950.2300.013
SIGMASET10.5070.0050.0530.008
SIGMASET20.0990.2780.2080.129
Data SetπMRF
ALMR10.5520.0420.064
ALMR20.5700.1090.000
ALFSET10.4980.1860.133
ALFSET20.5700.5960.023
ALLOGP20.1550.0800.016
Correlation of AlogP2 with other parameters
Data SetΠMRFSigma
PISET10.0000.1430.0000.072
PISET20.1300.0740.0150.428
MRSET10.4200.1400.0130.056
MRSET20.0500.0080.0150.034
FSET10.4470.0260.3170.005
GSET0.4650.0970.1680.005
SIGMASET10.5010.0050.0010.001
SIGMASET20.1250.1980.2060.053
Data SetπMRF
ALMR10.3660.1610.188
ALMR20.2190.1210.009
ALFSET10.7080.0300.076
ALFSET20.4240.6470.009
ALLOGP20.0380.2030.003
Correlation of Au with other parameters
Data SetΠMRFSigma
PISET10.1590.0100.4270.004
PISET20.2280.7500.1650.027
MRSET10.3150.1890.2310.258
MRSET20.0320.0050.0150.024
FSET10.0680.5830.0470.012
GSET0.2540.8510.0180.022
SIGMASET10.1280.7200.1630.191
SIGMASET20.1490.0770.0060.139
Data SetπMRF
ALMR10.1170.0980.287
ALMR20.4530.2940.001
ALFSET10.0070.7110.066
ALFSET20.7380.7660.017
ALLOGP20.2370.9630.183
Correlation of RDF10u with other parameters
Data SetΠMRFSigma
PISET10..0630.0620.3990.001
PISET20.0020.2830.0330.127
MRSET10.1350.2130.2950.266
MRSET20.0120.0050.2640.108
FSET10.0500.4570.0150.060
GSET0.0210.4700.0250.033
SIGMASET10.0050.5040.0660.000
SIGMASET20.2070.0030.0650.134
Data SetπMRF
ALMR10.3380.0040.288
ALMR20.3170.1770.074
ALFSET10.0910.6110.184
ALFSET20.1780.2240.057
ALLOGP20.2860.8190.343
Correlation of Vs with other parameters
Data SetΠMRFSigma
PISET10.1790.0360.3530.018
PISET20.2460.7500.1480.043
MRSET10.2430.1270.2970.305
MRSET20.0220.0200.0330.051
FSET10.0300.4620.0680.000
GSET0.2820.7810.0000.030
SIGMASET10.1230.6810.1480.184
SIGMASET20.1240.0710.0050.105
Data SetπMRF
ALMR10.0750.1030.402
ALMR20.4170.2770.000
ALFSET10.0110.7010.055
ALFSET20.7230.6890.028
ALLOGP20.2760.9190.210
Correlation of MATS5v with other parameters
Data SetΠMRFSigma
PISET10.0130.4350.0620.005
PISET20.4180.0570.3590.128
MRSET10.3670.4110.0080.002
MRSET20.0760.0010.0360.155
FSET10.0190.1630.0000.164
GSET0.0500.2670.0010.013
SIGMASET10.1380.1800.1030.001
SIGMASET20.0270.1740.1070.403
Data SetπMRF
ALMR10.0490.0700.034
ALMR20.1400.0140.137
ALFSET10.2120.0290.011
ALFSET20.3010.4490.001
ALLOGP20.2670.4430.042
Correlation of TIC1 with other parameters
Data SetΠMRFSigma
PISET10.0640.1000.5520.230
PISET20.0660.2540.0040.260
MRSET10.2500.4000.0030.100
MRSET20.0260.0040.0020.034
FSET10.0030.4690.0350.026
GSET0.0440.5940.0010.003
SIGMASET10.0020.5540.4020.001
SIGMASET20.2320.0230.0770.340
Data SetπMRF
ALMR10.1050.1170.363
ALMR20.4050.1310.000
ALFSET10.0020.6240.046
ALFSET20.6320.7550.089
ALLOGP20.3690.8800.235
Correlation of GATS5p with other parameters
Data SetΠMRFSigma
PISET10.0500.0750.1020.020
PISET20.0350.1640.1040.072
MRSET10.1760.0560.0140.105
MRSET20.1120.0400.0010.039
FSET10.2300.2520.0010.295
GSET0.0050.1940.0300.014
SIGMASET10.0760.0160.0720.275
SIGMASET20.0000.3750.3410.009
Correlation of GATS1p with other parameters:
Data SetπMRF
ALMR10.0050.4730.048
ALMR20.1780.0090.027
ALFSET10.1010.0020.023
ALFSET20.2110.3600.014
ALLOGP20.0010.0210.168
Correlation of TIC3 with other parameters
Data SetΠMRFSigma
PISET10.0690.0620.5360.001
PISET20.0540.4960.0860.024
MRSET10.1910.4210.0060.001
MRSET20.0970.0090.0000.020
FSET10.0590.7060.0240.044
GSET0.0800.7360.0300.016
SIGMASET10.0380.7680.3320.065
SIGMASET20.2540.0050.0890.188
Data SetπMRF
ALMR10.0050.0450.311
ALMR20.3340.1420.024
ALFSET10.0000.6550.065
ALFSET20.7980.7670.042
ALLOGP20.3240.7910.179
Correlation of MATS5m with other parameters
Data SetΠMRFSigma
PISET10.0040.1100.1150.085
PISET20.0630.3630.0010.112
MRSET10.0010.0180.0350.034
MRSET20.0230.0010.3790.523
FSET10.0490.0050.0360.015
GSET0.0510.3030.0020.011
SIGMASET10.0710.1270.0020.078
SIGMASET20.0130.0000.2150.003
Data SetπMRF
ALMR10.0490.0700.034
ALMR20.0670.0920.159
ALFSET10.2720.0640.008
ALFSET20.3550.4430.006
ALLOGP20.3940.1570.148
Correlation of IC3 with other parameters
Data SetΠMRFSigma
PISET10.0000.3740.4270.031
PISET20.0000.2180.1760.064
MRSET10.2480.3850.0010.030
MRSET20.0210.0050.0110.051
FSET10.0010.6100.0170.069
GSET0.0000.3750.0410.011
SIGMASET10.0020.6090.4420.028
SIGMASET20.0890.2160.2930.096
Data SetπMRF
ALMR10.0070.0010.241
ALMR20.3560.1620.010
ALFSET10.0010.5400.041
ALFSET20.8180.7790.105
ALLOGP20.3730.6270.253
Correlation of AMW with other parameters
Data SetΠMRFSigma
PISET10.0520.3390.1160.021
PISET20.0460.0450.0280.155
MRSET10.1560.2880.1460.095
MRSET20.2590.0020.1740.066
FSET10.0140.0910.3070.037
GSET0.0240.0130.3250.046
SIGMASET10.2400.1010.0120.131
SIGMASET20.0270.3120.1970.100
Data SetπMRF
ALMR10.0710.0650.559
ALMR20.2560.1080.026
ALFSET10.2040.0010.004
ALFSET20.1490.3820.090
ALLOGP20.1050.0600.237
Correlation of Mp with other parameters
Data SetΠMRFSigma
PISET10.1230.3860.0900.009
PISET20.0080.0030.0030.093
MRSET10.1140.4210.0340.014
MRSET20.1190.0030.0330.001
FSET10.0130.0010.0060.019
GSET0.2360.0210.0110.042
SIGMASET10.1930.0230.1450.060
SIGMASET20.0020.1690.0080.012
Data SetπMRF
ALMR10.0030.4510.008
ALMR20.2550.0690.036
ALFSET10.0550.0140.131
ALFSET20.4600.6090.003
ALLOGP20.0130.0260.211
Correlation of nC with other parameters
Data SetΠMRFSigma
PISET10.1130.0090.3230.007
PISET20.0970.7370.0610.004
MRSET10.0340.0680.3150.308
MRSET20.4020.0060.0130.001
FSET10.3040.7490.0140.033
GSET0.3600.8710.0140.041
SIGMASET10.2890.7090.2440.209
SIGMASET20.1510.0060.0420.007
Data SetπMRF
ALMR10.2920.0010.054
ALMR20.2030.0180.052
ALFSET10.0030.6290.044
ALFSET20.8000.9380.002
ALLOGP20.3250.9090.198
Correlation of MAXDN with other parameters
Data SetΠMRFSigma
PISET10.0050.1120.0120.124
PISET20.2510.0010.1940.459
MRSET10.0310.0020.5780.708
MRSET20.0060.0220.0700.057
FSET10.0140.0500.1870.060
GSET0.0120.0910.0040.027
SIGMASET10.0350.0950.0450.005
SIGMASET20.0050.1900.2280.000
Data SetπMRF
ALMR10.0520.2380.566
ALMR20.4830.1360.061
ALFSET10.3090.0000.225
ALFSET20.0570.2180.044
ALLOGP20.5730.4010.329
Correlation of MATS4p with other parameters
Data SetΠMRFSigma
PISET10.1350.0180.0660.140
PISET20.1270.2740.0680.035
MRSET10.1320.2670.0020.066
MRSET20.1640.0080.0140.049
FSET10.2170.0380.0370.001
GSET0.0080.0930.1400.255
SIGMASET10.0040.1110.2360.243
SIGMASET20.0580.2770.0010.062
Data SetπMRF
ALMR10.0010.1610.007
ALMR20.0030.1600.136
ALFSET10.6180.0390.220
ALFSET20.2560.1240.005
ALLOGP20.0010.2160.092
Correlation of ATS2p with other parameters
Data SetΠMRFSigma
PISET10.2530.0510.3260.002
PISET20.0010.7210.0330.031
MRSET10.0000.2720.0040.007
MRSET20.2010.0810.0620.063
FSET10.1410.7570.0350.075
GSET0.5720.7230.0110.021
SIGMASET10.3090.8780.0920.034
SIGMASET20.1090.0240.0020.096
Data SetπMRF
ALMR10.4160.0300.000
ALMR20.2340.3670.039
ALFSET10.0440.8890.121
ALFSET20.8370.9620.024
ALLOGP20.4130.9740.178
Correlation of AATS4m with other parameters
Data SetΠMRFSigma
PISET10.1480.4190.0210.007
PISET20.0510.0200.0350.177
MRSET10.1920.2310.1960.133
MRSET20.2670.0000.2420.143
FSET10.0560.0270.4930.006
GSET0.0210.3830.3100.007
SIGMASET10.3600.0070.0030.074
SIGMASET20.0060.4020.1790.000
Data SetπMRF
ALMR10.0270.0600.408
ALMR20.3100.1280.007
ALFSET10.0270.5880.019
ALFSET20.6770.8210.044
ALLOGP20.2910.8620.307
Correlation of ATSC6p with other parameters
Data SetΠMRFSigma
PISET10.1090.0250.0130.025
PISET20.0820.0060.1040.175
MRSET10.0150.2340.0520.136
MRSET20.0610.0840.0110.015
FSET10.3140.4480.0110.130
GSET0.1640.0000.2440.011
SIGMASET10.1210.2840.3130.006
SIGMASET20.0280.0110.0200.218
Correlation of ATSC4p with other parameters
Data SetπMRF
ALMR10.0270.1380.000
ALMR20.0200.2740.150
ALFSET10.5640.1260.282
ALFSET20.2300.3190.070
ALLOGP20.0050.2130.134
Correlation of AATSC0m with other parameters
Data SetΠMRFSigma
PISET10.0520.1510.1000.152
PISET20.0010.0540.0200.001
MRSET10.1280.2100.0010.020
MRSET20.1740.0010.0730.010
FSET10.0180.0080.0900.013
GSET0.1360.1390.0790.042
SIGMASET10.3280.0150.0850.452
SIGMASET20.0100.2400.0920.019
Data SetπMRF
ALMR10.0520.1040.013
ALMR20.2540.0600.033
ALFSET10.0790.0060.082
ALFSET20.0310.0170.045
ALLOGP20.2480.2710.386

10 ChemDraw parameters were computed for this study and their regression analysis was done using Minitab 17 software. Regression analysis of CAA with empirical parameters showed best correlation with MR and Regression analysis with other parameters showed inter correlation with CMA, HZP, BI, CSEV, TC and WI in both sets. CMA also best correlated with MR and it shows inter correlation with CAA, HZP, TC, BI, CSEV and WI. CSEV also follows same pattern as it was best correlated with MR and its inter correlation was found with HZP, CMA, CAA, BI, WI AND TC. In case of TE, its correlation with single empirical parameter was not good as depicted by R-square values in the observation table but two parameter equation shed some light on its correlation with empirical parameters as in GSET it showed correlation with MR and σp with a R-square value of 0.704 as shown in the equation below:

TE (kcal/mol) = -144613(±27837) - 8331(±1453) MR - 58262(±49268) σp

r-square = 0.704, n = 18, S = 50632.9

HZP was best correlated with MR and its inter correlation was found with TC, CMA, CAA, CSEV and in some sets with BI and WI. BI, WI and TC too were best correlated with MR and their inter correlation were same as above described parameters. logP and logS best correlated with π and showed inter correlation with each other too but not with any other parameter.

21 Dragon paramters were taken for this study and their linear regression analysis was done with empirical parameters. E1m does not correlate with any of the empirical paramter taken for this study. AlogP showed correlation with π, AlogP2 was also somewhat correlated with π in some sets, Au best correlated with MR, and RDF10u also correlated with MR in some sets. Vs best correlated with MR, MATS5v did not correlated with any of the empirical parameters taken , TIC1 correlated with MR in aliphatic set but not perfectly in aromatic sets, GATS5p and GATS1p were not correlated to any of the parameter. TIC3 best correlated with MR. No correlation with other paramteters in case of MATS5m was observed. IC3 correlated with MR, nocorrelation in case of AMW, Mp, MAXDN, MATS4p, ATSC6p, ATSC4p and AATSC0m . The nC, ATS2p, AATS4m (in aliphatic sets) best correlated with MR.

The Dragon parameters which did not show any correlation with the physicochemical paramteres may be useful for the prediction of toxicity and biological activity of the molecules for which the structures are known but they can not be used to design the unknown molecules and thus they may not be that useful in the discovery of new drugs. For in-depth analysis and results of the Linear regression of these paramters see the attached supplementary file.

Best correlation with their coeffficients
 Parameters π MR F σp
 CAA R-sq=0.897, T=9.31, F=86.72, S=5.23668 (SIGMASET2)
 CMA R-sq=0.890, T=9.01, F=81.26, S=5.39123 (SIGMASET2)
 CSEV R-sq=0.899, T=11.99, F=143.82, S=2.76564 (GSET)
 TE
 HZP R-sq=0.751, T=6.01, F=36.10, S=4.58932 (GSET)
 TCR-sq=0.788, T=-4.72, F=22.31, S=4.2599 (ALLOGP2) 
 BIR-sq=0.880, T=8.54, F=72.99, S=5.65353 (SIGMASET2)
 WIR-sq=0.902, T=7.42, F=54.99, S=2.90216 (ALLOGP2)
 logPR-sq=0.968, T=14.54, F=211.32, S=0.252771 (ALMR1)
 logSR-sq=0.944, T=-10.84, F=117.55, S=0.334656 (ALMR1)
 E1m R-sq=0.403, T=-2.73, F=7.44, S=0.946408 (ALFSET2)
 AlogP R-sq=0.607, T=4.98, F=24.76, S=0.725176 (GSET)
 AlogP2 R-sq=0.708, T=3.81, F=14.55, S=0.369827 (ALFSET1)
 Au R-sq=0.963, T=12.55, F=157.40, S=1.77304 (ALLOGP2)
 RDF10uR-sq=0.819, T=5.21, F=27.17, S=3.93541 (ALLOGP2)
 VsR-sq=0.919, T=8.22, F=67.60, S=2.64195 (ALLOGP2)
 MATS5vR-sq=0.449, T=-2.99, F=8.96, S=8.05189 (ALFSET2)
 TIC1R-sq=0.880, T=6.62, F=43.85, S=3.21016 (ALLOGP2)
 GATS5pR-sq=0.375, T=2.45, F=6.01, S=12.8712 (SIGMASET2)
 GATS1pR-sq=0.473, T=-2.51, F=6.29, S=0.381225 (ALMR1)
 TIC3R-sq=0.791, T=4.77, F=22.74, S=4.22754 (ALLOGP2)
 MATS5m R-sq=0.523, T=-3.14, F=9.88, S=0.184239 (MRSET2)
 IC3R-sq=0.779, T=6.23, F=38.84, S=5.09517 (ALFSET2)
 AMWR-sq=0.382, T=2.61, F=6.79, S=8.52835 (ALFSET2)
 MpR-sq=0.609, T=4.14, F=17.14, S=6.78100 (ALFSET2)
 nC R-sq= 0.938, T=12.88, F=165.78, S=2.70547 (ALFSET2)
 MAXDN R-sq= 0.708, T=5.17, F=26.70, S=0.195393 (MRSET1)
 MATS4p R-sq=0.618, T=3.12, F=9.71, S=0.423026 (ALFSET1)
 ATS2pR-sq=0.974, T=14.98, F=224.32, S=1.49342 (ALLOGP2)
 AATS4mR-sq=0.862, T=6.12, F=37.40,S=3.44039 (ALLOGP2)
 ATSC6pR-sq=0.448, T=-3.37, F=11.36, S=5.97605 (FSET1)
 ATSC4p R-sq=0.564, T=2.78, F= 7.75, S=0.452131(ALFSET1)
 AATSC0m - - - -

Beside this we correlated MR and PC computed from the ChemDraw software with MR classical and π values in PISET and MRSET respectively. The results are as follows:

MR(Computed) = 2.5335(±0.0780) + 0.10517(±0.00336 ) MR(Classical)

R-square=0.991, T=31.33, F=981.59, S=0.119062

π = -0.9764(±0.0348) + 1.0187(±0.0208) PC

R-square=0.995, T= 48.94, F=2395.29, S=0.0828450

CONCLUSION AND RECOMMENDATION

Most of the computed parameters used in this investigative study showed a good correlation with Molar Refractivity (MR), and in some cases with π and σp. The parameters which did not show any correlation with physicochemical parameters can be studied further in different sets to explore thier correlation with empirical parameters. Inter correlation of these computed parameters (ChemDraw one's) have shown that during the development of QSAR models, one should justify and first check that these parameters should not inter correlate with each other otherwise the QSAR model woud be overfit and the results would not be robust. We recommend that prior the development of the QSAR model there should be proper study of the parameters to be taken as they would ultimately make the model robust and aid in the prediction of the activity which may lead to the novel drug molecules.

REFERENCES

[1]. Saxena, Anil. (1995). Physicochemical Significance of Topological Parameters, Connectivity Indices and Information Content. Part 1: Correlation Studies in the Sets with Aromatic and Aliphatic Substituents. Quantitative Structure‐Activity Relationships. 14. 31 - 38. 10.1002/qsar.19950140106.

[2]. Basak S.C. and Vieth. G.D., "Recent developments in the characterization of chemical structure using graph theoretic indices" in: "Computational Chemical Graph Theory" (D.H. Rouvray Ed.), Nova, NewYork (1989).

[3]. Hall, L.H. and Kier, L.B., Review of computational chemistry. (K.B. Lippowitz and D.B. Boyd, Eds.), VCH Pub].. New York (1991).

[4]. Kier, L.B. and Hall, L.H., Quant. Sfrucr.-Act. Relor. 10, 134-140 (1991).

[5]. Saxena, Anil. (1995). Physicochemical Significance of Topological Parameters: Molecular Connectivity Index and Information Content: Part 2. Correlation Studies With Molar Refractivity and Lipophylicity. Quantitative Structure‐Activity Relationships. 14. 142 - 148. .

[6]. Kubinyi. H., Quunt. Srrucr.-Acr. Relur., 14, 149-150 (1995)

[7]. www.minitab.com

[8]. ​N. Mills, ChemDraw Ultra 16.0. J Am Chem Soc. 2017;128:13649–50.

[9]. https://chm.kode-solutions.net/products_dragon.php

ACKNOWLEDGEMENTS

I would like to express my sincere gratitude to my mentor Dr. A K Saxena for providing their invaluable guidance, comments and suggestions throughout the course of my summer rsearch fellowship. I would specially thanks Dr. Sisir Nandi, GIPER for providing us the dragon computed parameters for this particular work.

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