CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197111 (2539965)

Formula C₃₇H₃₄N₂O₉S₂

MW 714.8

InChIKey DPXLPUCVKPYNBC-DHZUSWRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.89

logP 8.2708

PSA 175.35

MR 189.977

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.71077

PM7_Total_Energy_ev -8386.18695

PM7_Electronic_Energy_ev -95836.27721

PM7_Dipole_Debye 10.12493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 599.68

PM7_COSMO_Volue_cubic_ang 844.87

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.9331181565566986

OPENEYE_Name 2-[4-[carboxymethyl(p-tolylsulfonyl)amino]-3-[(4-phenylphenyl)methoxy]-~{N}-(p-tolylsulfonyl)anilino]acetic acid

SMILES c1ccc(cc1)c2ccc(cc2)COc3cc(ccc3N(CC(=O)O)S(=O)(=O)c4ccc(cc4)C)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)C

Canonical_SMILES OC(=O)CN(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1OCc1ccc(cc1)c1ccccc1)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O

InChI 1/C37H34N2O9S2/c1-26-8-17-32(18-9-26)49(44,45)38(23-36(40)41)31-16-21-34(39(24-37(42)43)50(46,47)33-19-10-27(2)11-20-33)35(22-31)48-25-28-12-14-30(15-13-28)29-6-4-3-5-7-29/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C37H34N2O9S2/c1-26-8-17-32(18-9-26)49(44,45)38(23-36(40)41)31-16-21-34(39(24-37(42)43)50(46,47)33-19-10-27(2)11-20-33)35(22-31)48-25-28-12-14-30(15-13-28)29-6-4-3-5-7-29/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)

AuxInfo 1/1/N:33,34,1,2,3,4,5,10,11,12,13,8,9,6,7,14,16,17,18,19,15,20,36,37,35,23,24,25,21,22,26,29,30,27,28,31,32,38,39,40,46,41,47,42,43,44,45,48,49,50/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(40,41)(42,43)(44,45)(46,47)/F:33,34,1,2,3,4,5,10,11,12,13,8,9,6,7,14,16,17,18,19,15,20,36,37,35,23,24,25,21,22,26,29,30,27,28,31,32,38,39,46,40,47,41,42,43,44,45,48,49,50/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(44,45)(46,47)/CRV:49.6,50.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;;d14;d10;s11;d12;s13;;d4s5;s6d7s21;s10d11;s12d13;s8d9;s14d20;s15;s20d27;s16d17;s18d19;;;s23;s24;s25;s31;s32;s26s36;s27s37;d31;d32;;;;;s31;s32;s28s35;s29s38d42d43;s30s39d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s46;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;3.2644,3.889,0;4.9994,3.8915,0;.2369,13.6657,0;-1.4981,13.6708,0;2.6071,9.276,0;1.7425,9.7785,0;3.2629,4.8942,0;4.9979,4.8967,0;.2339,12.6605,0;-1.5011,12.6656,0;1.7395,7.7734,0;0,2.0104,0;0,3.0104,0;4.1326,3.3928,0;-.6292,14.1658,0;0,5.0208,0;2.61,8.276,0;.872,9.2759,0;.866,8.2708,0;4.1297,5.4032,0;-.6351,12.1554,0;5.8574,8.4057,0;-2.376,9.1605,0;4.1341,2.3928,0;-.6262,15.1658,0;0,6.7708,0;4.9921,7.9044,0;-1.5085,9.658,0;4.1268,7.4032,0;-.641,10.1554,0;6.7241,7.9069,0;-3.2405,9.6631,0;3.1282,6.4017,0;5.1282,6.4046,0;.3619,11.1524,0;-1.638,11.1583,0;5.8559,9.4057,0;-2.3789,8.1605,0;0,7.7708,0;4.1282,6.4032,0;-.638,11.1554,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;2.8321,3.6378,0;5.4324,3.6415,0;.6702,13.9151,0;-1.93,13.9227,0;3.0401,9.526,0;1.7432,10.2785,0;2.8288,5.1423,0;5.4313,5.1461,0;.6669,12.4105,0;-1.9356,12.4182,0;1.7409,7.2734,0;4.6341,2.3935,0;3.6341,2.3921,0;4.1348,1.8928,0;-1.1262,15.1672,0;-.1262,15.1643,0;-.6247,15.6658,0;.5,6.7708,0;-.5,6.7708,0;5.2427,7.4718,0;4.7415,8.3371,0;-1.7572,10.0917,0;-1.2598,9.2242,0;6.2886,9.6563,0;-2.8127,7.9118,0;

Duplicates CHEMBL5197111

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197111.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197111.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197111.sdf

Formula	C₃₇H₃₄N₂O₉S₂
MW	714.8
InChIKey	DPXLPUCVKPYNBC-DHZUSWRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.89
logP	8.2708
PSA	175.35
MR	189.977
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.71077
PM7_Total_Energy_ev	-8386.18695
PM7_Electronic_Energy_ev	-95836.27721
PM7_Dipole_Debye	10.12493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	599.68
PM7_COSMO_Volue_cubic_ang	844.87
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.9331181565566986
OPENEYE_Name	2-[4-[carboxymethyl(p-tolylsulfonyl)amino]-3-[(4-phenylphenyl)methoxy]-~{N}-(p-tolylsulfonyl)anilino]acetic acid
SMILES	c1ccc(cc1)c2ccc(cc2)COc3cc(ccc3N(CC(=O)O)S(=O)(=O)c4ccc(cc4)C)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	OC(=O)CN(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1OCc1ccc(cc1)c1ccccc1)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O
InChI	1/C37H34N2O9S2/c1-26-8-17-32(18-9-26)49(44,45)38(23-36(40)41)31-16-21-34(39(24-37(42)43)50(46,47)33-19-10-27(2)11-20-33)35(22-31)48-25-28-12-14-30(15-13-28)29-6-4-3-5-7-29/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C37H34N2O9S2/c1-26-8-17-32(18-9-26)49(44,45)38(23-36(40)41)31-16-21-34(39(24-37(42)43)50(46,47)33-19-10-27(2)11-20-33)35(22-31)48-25-28-12-14-30(15-13-28)29-6-4-3-5-7-29/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)
AuxInfo	1/1/N:33,34,1,2,3,4,5,10,11,12,13,8,9,6,7,14,16,17,18,19,15,20,36,37,35,23,24,25,21,22,26,29,30,27,28,31,32,38,39,40,46,41,47,42,43,44,45,48,49,50/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(40,41)(42,43)(44,45)(46,47)/F:33,34,1,2,3,4,5,10,11,12,13,8,9,6,7,14,16,17,18,19,15,20,36,37,35,23,24,25,21,22,26,29,30,27,28,31,32,38,39,46,40,47,41,42,43,44,45,48,49,50/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(44,45)(46,47)/CRV:49.6,50.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;;d14;d10;s11;d12;s13;;d4s5;s6d7s21;s10d11;s12d13;s8d9;s14d20;s15;s20d27;s16d17;s18d19;;;s23;s24;s25;s31;s32;s26s36;s27s37;d31;d32;;;;;s31;s32;s28s35;s29s38d42d43;s30s39d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s46;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;3.2644,3.889,0;4.9994,3.8915,0;.2369,13.6657,0;-1.4981,13.6708,0;2.6071,9.276,0;1.7425,9.7785,0;3.2629,4.8942,0;4.9979,4.8967,0;.2339,12.6605,0;-1.5011,12.6656,0;1.7395,7.7734,0;0,2.0104,0;0,3.0104,0;4.1326,3.3928,0;-.6292,14.1658,0;0,5.0208,0;2.61,8.276,0;.872,9.2759,0;.866,8.2708,0;4.1297,5.4032,0;-.6351,12.1554,0;5.8574,8.4057,0;-2.376,9.1605,0;4.1341,2.3928,0;-.6262,15.1658,0;0,6.7708,0;4.9921,7.9044,0;-1.5085,9.658,0;4.1268,7.4032,0;-.641,10.1554,0;6.7241,7.9069,0;-3.2405,9.6631,0;3.1282,6.4017,0;5.1282,6.4046,0;.3619,11.1524,0;-1.638,11.1583,0;5.8559,9.4057,0;-2.3789,8.1605,0;0,7.7708,0;4.1282,6.4032,0;-.638,11.1554,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;2.8321,3.6378,0;5.4324,3.6415,0;.6702,13.9151,0;-1.93,13.9227,0;3.0401,9.526,0;1.7432,10.2785,0;2.8288,5.1423,0;5.4313,5.1461,0;.6669,12.4105,0;-1.9356,12.4182,0;1.7409,7.2734,0;4.6341,2.3935,0;3.6341,2.3921,0;4.1348,1.8928,0;-1.1262,15.1672,0;-.1262,15.1643,0;-.6247,15.6658,0;.5,6.7708,0;-.5,6.7708,0;5.2427,7.4718,0;4.7415,8.3371,0;-1.7572,10.0917,0;-1.2598,9.2242,0;6.2886,9.6563,0;-2.8127,7.9118,0;
Duplicates	CHEMBL5197111
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197111.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197111.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197111.sdf