CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108690 (9308)

Formula C₂₉H₂₂N₂O₂S₂

MW 494.63

InChIKey OENXQRNTTYKFMY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

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 7.61

logP 8.7105

PSA 95.68

MR 146.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.99876

PM7_Total_Energy_ev -5173.14696

PM7_Electronic_Energy_ev -48148.99645

PM7_Dipole_Debye 9.0433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 464.79

PM7_COSMO_Volue_cubic_ang 591.39

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.4366221315655276

OPENEYE_Name (~{E})-~{N}-(4,5-diphenylthiazol-2-yl)-2-(4-phenylphenyl)ethenesulfonamide

SMILES c1ccc(cc1)c2ccc(cc2)C=CS(=O)(=O)Nc3nc(c(s3)c4ccccc4)c5ccccc5

Canonical_SMILES O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1

InChI 1/C29H22N2O2S2/c32-35(33,21-20-22-16-18-24(19-17-22)23-10-4-1-5-11-23)31-29-30-27(25-12-6-2-7-13-25)28(34-29)26-14-8-3-9-15-26/h1-21H,(H,30,31)/f/h31H

InChI_3D 1S/C29H22N2O2S2/c32-35(33,21-20-22-16-18-24(19-17-22)23-10-4-1-5-11-23)31-29-30-27(25-12-6-2-7-13-25)28(34-29)26-14-8-3-9-15-26/h1-21H,(H,30,31)/b21-20+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,28,29,24,20,21,22,23,25,26,27,30,31,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;s16d17s20;d12s13;d14s15;s18d19;s22;s23d25;;s24;w28;s25d27;s27;;;s26s27;s29s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s29;s31;/rC:3.2003,9.7731,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;3.9446,9.1051,0;2.248,9.4681,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;3.7343,8.1221,0;2.0377,8.4851,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;3.3148,6.1613,0;1.6181,6.5243,0;3.1045,5.1784,0;1.4079,5.5413,0;2.7797,7.8072,0;2.5705,6.8293,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;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;3.3049,10.262,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;4.4201,9.2597,0;1.8773,9.8037,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;4.1064,7.7882,0;1.5615,8.3326,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;3.7903,6.3159,0;1.2475,6.8599,0;3.4766,4.8444,0;.9317,5.3889,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL108690

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108690.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108690.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108690.sdf

Formula	C₂₉H₂₂N₂O₂S₂
MW	494.63
InChIKey	OENXQRNTTYKFMY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
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	7.61
logP	8.7105
PSA	95.68
MR	146.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.99876
PM7_Total_Energy_ev	-5173.14696
PM7_Electronic_Energy_ev	-48148.99645
PM7_Dipole_Debye	9.0433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	464.79
PM7_COSMO_Volue_cubic_ang	591.39
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.4366221315655276
OPENEYE_Name	(~{E})-~{N}-(4,5-diphenylthiazol-2-yl)-2-(4-phenylphenyl)ethenesulfonamide
SMILES	c1ccc(cc1)c2ccc(cc2)C=CS(=O)(=O)Nc3nc(c(s3)c4ccccc4)c5ccccc5
Canonical_SMILES	O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1
InChI	1/C29H22N2O2S2/c32-35(33,21-20-22-16-18-24(19-17-22)23-10-4-1-5-11-23)31-29-30-27(25-12-6-2-7-13-25)28(34-29)26-14-8-3-9-15-26/h1-21H,(H,30,31)/f/h31H
InChI_3D	1S/C29H22N2O2S2/c32-35(33,21-20-22-16-18-24(19-17-22)23-10-4-1-5-11-23)31-29-30-27(25-12-6-2-7-13-25)28(34-29)26-14-8-3-9-15-26/h1-21H,(H,30,31)/b21-20+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,28,29,24,20,21,22,23,25,26,27,30,31,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;s16d17s20;d12s13;d14s15;s18d19;s22;s23d25;;s24;w28;s25d27;s27;;;s26s27;s29s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s29;s31;/rC:3.2003,9.7731,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;3.9446,9.1051,0;2.248,9.4681,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;3.7343,8.1221,0;2.0377,8.4851,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;3.3148,6.1613,0;1.6181,6.5243,0;3.1045,5.1784,0;1.4079,5.5413,0;2.7797,7.8072,0;2.5705,6.8293,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;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;3.3049,10.262,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;4.4201,9.2597,0;1.8773,9.8037,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;4.1064,7.7882,0;1.5615,8.3326,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;3.7903,6.3159,0;1.2475,6.8599,0;3.4766,4.8444,0;.9317,5.3889,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL108690
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108690.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108690.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108690.sdf