CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108880 (9501)

Formula C₁₉H₁₇ClN₂O₂S₂

MW 404.93

InChIKey LZUGNMAPBHGADE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

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 5.16

logP 6.5923

PSA 95.68

MR 110.215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.63246

PM7_Total_Energy_ev -4145.09561

PM7_Electronic_Energy_ev -33333.40322

PM7_Dipole_Debye 9.82145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 363.3

PM7_COSMO_Volue_cubic_ang 457.69

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.471327187930387

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

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccccc3Cl)CC

Canonical_SMILES CCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccccc1Cl

InChI 1/C19H17ClN2O2S2/c1-2-17-18(15-9-4-3-5-10-15)21-19(25-17)22-26(23,24)13-12-14-8-6-7-11-16(14)20/h3-13H,2H2,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H17ClN2O2S2/c1-2-17-18(15-9-4-3-5-10-15)21-19(25-17)22-26(23,24)13-12-14-8-6-7-11-16(14)20/h3-13H,2H2,1H3,(H,21,22)/b13-12+

AuxInfo 1/1/N:18,19,1,2,3,4,5,8,6,7,9,16,17,11,10,12,14,13,15,26,20,21,22,23,24,25/E:(4,5)(9,10)(23,24)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;d13;;s11;w16;;s14s18;s13d15;s15;;;s14s15;s17s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s21;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.611,6.5127,0;2.5607,6.826,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4018,5.5348,0;3.3088,6.1546,0;-.5889,-.8082,0;2.1499,4.8634,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-2.2089,1.5692,0;-1.2577,1.2606,0;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;3.8514,4.502,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;1.2389,6.8467,0;2.6631,7.3154,0;-1.7931,-.2513,0;.3104,-1.7838,0;.9263,5.3802,0;3.7836,6.3113,0;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;-1.412,.785,0;-1.1034,1.7361,0;2.6357,.9246,0;

Duplicates CHEMBL108880

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108880.sdf

Formula	C₁₉H₁₇ClN₂O₂S₂
MW	404.93
InChIKey	LZUGNMAPBHGADE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
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	5.16
logP	6.5923
PSA	95.68
MR	110.215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.63246
PM7_Total_Energy_ev	-4145.09561
PM7_Electronic_Energy_ev	-33333.40322
PM7_Dipole_Debye	9.82145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	363.3
PM7_COSMO_Volue_cubic_ang	457.69
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.471327187930387
OPENEYE_Name	(~{E})-2-(2-chlorophenyl)-~{N}-(5-ethyl-4-phenyl-thiazol-2-yl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccccc3Cl)CC
Canonical_SMILES	CCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccccc1Cl
InChI	1/C19H17ClN2O2S2/c1-2-17-18(15-9-4-3-5-10-15)21-19(25-17)22-26(23,24)13-12-14-8-6-7-11-16(14)20/h3-13H,2H2,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H17ClN2O2S2/c1-2-17-18(15-9-4-3-5-10-15)21-19(25-17)22-26(23,24)13-12-14-8-6-7-11-16(14)20/h3-13H,2H2,1H3,(H,21,22)/b13-12+
AuxInfo	1/1/N:18,19,1,2,3,4,5,8,6,7,9,16,17,11,10,12,14,13,15,26,20,21,22,23,24,25/E:(4,5)(9,10)(23,24)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;d13;;s11;w16;;s14s18;s13d15;s15;;;s14s15;s17s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s21;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.611,6.5127,0;2.5607,6.826,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4018,5.5348,0;3.3088,6.1546,0;-.5889,-.8082,0;2.1499,4.8634,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-2.2089,1.5692,0;-1.2577,1.2606,0;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;3.8514,4.502,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;1.2389,6.8467,0;2.6631,7.3154,0;-1.7931,-.2513,0;.3104,-1.7838,0;.9263,5.3802,0;3.7836,6.3113,0;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;-1.412,.785,0;-1.1034,1.7361,0;2.6357,.9246,0;
Duplicates	CHEMBL108880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108880.sdf