CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106194 (6506)

Formula C₂₄H₁₇N₃O₂S₂

MW 443.54

InChIKey ZWHYSDIHLNCMHG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 6.91518

PSA 119.47

MR 125.583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.9689

PM7_Total_Energy_ev -4677.31359

PM7_Electronic_Energy_ev -40235.51799

PM7_Dipole_Debye 5.89235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 413.54

PM7_COSMO_Volue_cubic_ang 513.09

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.808868970013038

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

SMILES C(#N)c1ccc(cc1)C=CS(=O)(=O)Nc2nc(c(s2)c3ccccc3)c4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1

InChI 1/C24H17N3O2S2/c25-17-19-13-11-18(12-14-19)15-16-31(28,29)27-24-26-22(20-7-3-1-4-8-20)23(30-24)21-9-5-2-6-10-21/h1-16H,(H,26,27)/f/h27H

InChI_3D 1S/C24H17N3O2S2/c25-17-19-13-11-18(12-14-19)15-16-31(28,29)27-24-26-22(20-7-3-1-4-8-20)23(30-24)21-9-5-2-6-10-21/h1-16H,(H,26,27)/b16-15+

AuxInfo 1/1/N:2,3,4,5,6,7,10,11,12,13,14,15,8,9,23,24,1,19,16,17,18,20,21,22,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;s1s8d9;d10s11;d12s13;s14d15;s17;s18d20;;s19;w23;t1;s20d22;s22;;;s21s22;s24s27d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s27;/rC:2.7797,7.8072,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;3.3148,6.1613,0;1.6181,6.5243,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;3.1045,5.1784,0;1.4079,5.5413,0;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;2.989,8.785,0;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;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;3.7903,6.3159,0;1.2475,6.8599,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;3.4766,4.8444,0;.9317,5.3889,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL106194

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106194.sdf

Formula	C₂₄H₁₇N₃O₂S₂
MW	443.54
InChIKey	ZWHYSDIHLNCMHG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	6.91518
PSA	119.47
MR	125.583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.9689
PM7_Total_Energy_ev	-4677.31359
PM7_Electronic_Energy_ev	-40235.51799
PM7_Dipole_Debye	5.89235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	413.54
PM7_COSMO_Volue_cubic_ang	513.09
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.808868970013038
OPENEYE_Name	(~{E})-2-(4-cyanophenyl)-~{N}-(4,5-diphenylthiazol-2-yl)ethenesulfonamide
SMILES	C(#N)c1ccc(cc1)C=CS(=O)(=O)Nc2nc(c(s2)c3ccccc3)c4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1
InChI	1/C24H17N3O2S2/c25-17-19-13-11-18(12-14-19)15-16-31(28,29)27-24-26-22(20-7-3-1-4-8-20)23(30-24)21-9-5-2-6-10-21/h1-16H,(H,26,27)/f/h27H
InChI_3D	1S/C24H17N3O2S2/c25-17-19-13-11-18(12-14-19)15-16-31(28,29)27-24-26-22(20-7-3-1-4-8-20)23(30-24)21-9-5-2-6-10-21/h1-16H,(H,26,27)/b16-15+
AuxInfo	1/1/N:2,3,4,5,6,7,10,11,12,13,14,15,8,9,23,24,1,19,16,17,18,20,21,22,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;s1s8d9;d10s11;d12s13;s14d15;s17;s18d20;;s19;w23;t1;s20d22;s22;;;s21s22;s24s27d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s27;/rC:2.7797,7.8072,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;3.3148,6.1613,0;1.6181,6.5243,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;3.1045,5.1784,0;1.4079,5.5413,0;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;2.989,8.785,0;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;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;3.7903,6.3159,0;1.2475,6.8599,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;3.4766,4.8444,0;.9317,5.3889,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL106194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106194.sdf