CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109118 (9770)

Formula C₂₇H₂₆N₂O₂S₂

MW 474.63

InChIKey KSSXAQBBSDWRDA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.19

logP 8.3044

PSA 95.68

MR 140.414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.22179

PM7_Total_Energy_ev -4982.48745

PM7_Electronic_Energy_ev -45788.71773

PM7_Dipole_Debye 9.69412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 461.73

PM7_COSMO_Volue_cubic_ang 575.28

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.353763781277785

OPENEYE_Name (~{E})-~{N}-[4-(4-phenylphenyl)-5-propyl-thiazol-2-yl]-2-(p-tolyl)ethenesulfonamide

SMILES c1ccc(cc1)c2ccc(cc2)c3c(sc(n3)NS(=O)(=O)C=Cc4ccc(cc4)C)CCC

Canonical_SMILES CCCc1sc(nc1c1ccc(cc1)c1ccccc1)NS(=O)(=O)/C=C/c1ccc(cc1)C

InChI 1/C27H26N2O2S2/c1-3-7-25-26(24-16-14-23(15-17-24)22-8-5-4-6-9-22)28-27(32-25)29-33(30,31)19-18-21-12-10-20(2)11-13-21/h4-6,8-19H,3,7H2,1-2H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H26N2O2S2/c1-3-7-25-26(24-16-14-23(15-17-24)22-8-5-4-6-9-22)28-27(32-25)29-33(30,31)19-18-21-12-10-20(2)11-13-21/h4-6,8-19H,3,7H2,1-2H3,(H,28,29)/b19-18+

AuxInfo 1/1/N:25,24,27,1,2,3,26,4,5,12,13,10,11,6,7,8,9,22,23,18,17,14,15,16,20,19,21,28,29,30,31,32,33/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;d19;;s17;w22;s18;;s20;s25s26;s19d21;s21;;;s20s21;s23s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:-3.5454,-4.8662,0;-3.9536,-3.9533,0;-2.5513,-4.975,0;-3.3617,-3.1409,0;-1.9594,-4.1625,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;3.1023,5.1684,0;1.4057,5.5314,0;3.3126,6.1513,0;1.616,6.5143,0;-2.3616,-3.2414,0;-1.7727,-2.4331,0;-.5889,-.8082,0;2.1499,4.8634,0;2.5705,6.8293,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;2.7797,7.8072,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;-3.8398,-5.2703,0;-4.4509,-3.9011,0;-2.3492,-5.4323,0;-3.5658,-2.6844,0;-1.4623,-4.2169,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.473,4.8328,0;.9302,5.3768,0;3.7888,6.3038,0;1.2439,6.8483,0;1.465,3.7316,0;3.1587,3.3693,0;3.2687,7.7026,0;2.2908,7.9118,0;2.8843,8.2961,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;

Duplicates CHEMBL109118

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109118.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109118.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109118.sdf

Formula	C₂₇H₂₆N₂O₂S₂
MW	474.63
InChIKey	KSSXAQBBSDWRDA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.19
logP	8.3044
PSA	95.68
MR	140.414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.22179
PM7_Total_Energy_ev	-4982.48745
PM7_Electronic_Energy_ev	-45788.71773
PM7_Dipole_Debye	9.69412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	461.73
PM7_COSMO_Volue_cubic_ang	575.28
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.353763781277785
OPENEYE_Name	(~{E})-~{N}-[4-(4-phenylphenyl)-5-propyl-thiazol-2-yl]-2-(p-tolyl)ethenesulfonamide
SMILES	c1ccc(cc1)c2ccc(cc2)c3c(sc(n3)NS(=O)(=O)C=Cc4ccc(cc4)C)CCC
Canonical_SMILES	CCCc1sc(nc1c1ccc(cc1)c1ccccc1)NS(=O)(=O)/C=C/c1ccc(cc1)C
InChI	1/C27H26N2O2S2/c1-3-7-25-26(24-16-14-23(15-17-24)22-8-5-4-6-9-22)28-27(32-25)29-33(30,31)19-18-21-12-10-20(2)11-13-21/h4-6,8-19H,3,7H2,1-2H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H26N2O2S2/c1-3-7-25-26(24-16-14-23(15-17-24)22-8-5-4-6-9-22)28-27(32-25)29-33(30,31)19-18-21-12-10-20(2)11-13-21/h4-6,8-19H,3,7H2,1-2H3,(H,28,29)/b19-18+
AuxInfo	1/1/N:25,24,27,1,2,3,26,4,5,12,13,10,11,6,7,8,9,22,23,18,17,14,15,16,20,19,21,28,29,30,31,32,33/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;d19;;s17;w22;s18;;s20;s25s26;s19d21;s21;;;s20s21;s23s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:-3.5454,-4.8662,0;-3.9536,-3.9533,0;-2.5513,-4.975,0;-3.3617,-3.1409,0;-1.9594,-4.1625,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;3.1023,5.1684,0;1.4057,5.5314,0;3.3126,6.1513,0;1.616,6.5143,0;-2.3616,-3.2414,0;-1.7727,-2.4331,0;-.5889,-.8082,0;2.1499,4.8634,0;2.5705,6.8293,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;2.7797,7.8072,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;-3.8398,-5.2703,0;-4.4509,-3.9011,0;-2.3492,-5.4323,0;-3.5658,-2.6844,0;-1.4623,-4.2169,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.473,4.8328,0;.9302,5.3768,0;3.7888,6.3038,0;1.2439,6.8483,0;1.465,3.7316,0;3.1587,3.3693,0;3.2687,7.7026,0;2.2908,7.9118,0;2.8843,8.2961,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;
Duplicates	CHEMBL109118
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109118.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109118.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109118.sdf