CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108779 (9404)

Formula C₂₀H₂₀N₂O₄S₃

MW 448.57

InChIKey VYOSNJGEQJEGOS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 6.4232

PSA 138.2

MR 118.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.45006

PM7_Total_Energy_ev -4808.83599

PM7_Electronic_Energy_ev -40024.45977

PM7_Dipole_Debye 9.86851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 402.98

PM7_COSMO_Volue_cubic_ang 508.95

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -5.363

PM7_Electronigativity_ev 5.363

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.60784859508279

OPENEYE_Name (~{E})-~{N}-(5-ethyl-4-phenyl-thiazol-2-yl)-2-(4-methylsulfonylphenyl)ethenesulfonamide

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)S(=O)(=O)C)CC

Canonical_SMILES CCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccc(cc1)S(=O)(=O)C

InChI 1/C20H20N2O4S3/c1-3-18-19(16-7-5-4-6-8-16)21-20(27-18)22-29(25,26)14-13-15-9-11-17(12-10-15)28(2,23)24/h4-14H,3H2,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C20H20N2O4S3/c1-3-18-19(16-7-5-4-6-8-16)21-20(27-18)22-29(25,26)14-13-15-9-11-17(12-10-15)28(2,23)24/h4-14H,3H2,1-2H3,(H,21,22)/b14-13+

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,16,17,11,10,12,14,13,15,21,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;d13;;s11;w16;;;s14s18;s13d15;s15;;;;;s14s15;s12s19d23d24;s17s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:-1.7727,-2.4331,0;-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;-.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;-2.2089,1.5692,0;2.989,8.785,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;3.7576,7.598,0;1.8019,8.0164,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.7797,7.8072,0;2.4738,2.2375,0;-2.0671,-2.8372,0;-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;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;3.4779,8.6804,0;2.5,8.8896,0;3.0936,9.274,0;-1.412,.785,0;-1.1034,1.7361,0;2.6357,.9246,0;

Duplicates CHEMBL108779

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108779.sdf

Formula	C₂₀H₂₀N₂O₄S₃
MW	448.57
InChIKey	VYOSNJGEQJEGOS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	6.4232
PSA	138.2
MR	118.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.45006
PM7_Total_Energy_ev	-4808.83599
PM7_Electronic_Energy_ev	-40024.45977
PM7_Dipole_Debye	9.86851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	402.98
PM7_COSMO_Volue_cubic_ang	508.95
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-5.363
PM7_Electronigativity_ev	5.363
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.60784859508279
OPENEYE_Name	(~{E})-~{N}-(5-ethyl-4-phenyl-thiazol-2-yl)-2-(4-methylsulfonylphenyl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)S(=O)(=O)C)CC
Canonical_SMILES	CCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccc(cc1)S(=O)(=O)C
InChI	1/C20H20N2O4S3/c1-3-18-19(16-7-5-4-6-8-16)21-20(27-18)22-29(25,26)14-13-15-9-11-17(12-10-15)28(2,23)24/h4-14H,3H2,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C20H20N2O4S3/c1-3-18-19(16-7-5-4-6-8-16)21-20(27-18)22-29(25,26)14-13-15-9-11-17(12-10-15)28(2,23)24/h4-14H,3H2,1-2H3,(H,21,22)/b14-13+
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,16,17,11,10,12,14,13,15,21,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;d13;;s11;w16;;;s14s18;s13d15;s15;;;;;s14s15;s12s19d23d24;s17s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:-1.7727,-2.4331,0;-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;-.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;-2.2089,1.5692,0;2.989,8.785,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;3.7576,7.598,0;1.8019,8.0164,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.7797,7.8072,0;2.4738,2.2375,0;-2.0671,-2.8372,0;-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;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;3.4779,8.6804,0;2.5,8.8896,0;3.0936,9.274,0;-1.412,.785,0;-1.1034,1.7361,0;2.6357,.9246,0;
Duplicates	CHEMBL108779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108779.sdf