CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107355 (7849)

Formula C₁₈H₁₄Cl₂N₂O₂S₂

MW 425.35

InChIKey UWBJIJJFQAHWFY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

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 5.41

logP 6.9917

PSA 95.68

MR 110.418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.30787

PM7_Total_Energy_ev -4248.75296

PM7_Electronic_Energy_ev -32682.28862

PM7_Dipole_Debye 9.23942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 375.48

PM7_COSMO_Volue_cubic_ang 458.26

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.642208043725515

OPENEYE_Name (~{E})-2-(2-chlorophenyl)-~{N}-[4-(4-chlorophenyl)-5-methyl-thiazol-2-yl]ethenesulfonamide

SMILES c1ccc(c(c1)C=CS(=O)(=O)Nc2nc(c(s2)C)c3ccc(cc3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc(sc1C)NS(=O)(=O)/C=C/c1ccccc1Cl

InChI 1/C18H14Cl2N2O2S2/c1-12-17(14-6-8-15(19)9-7-14)21-18(25-12)22-26(23,24)11-10-13-4-2-3-5-16(13)20/h2-11H,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C18H14Cl2N2O2S2/c1-12-17(14-6-8-15(19)9-7-14)21-18(25-12)22-26(23,24)11-10-13-4-2-3-5-16(13)20/h2-11H,1H3,(H,21,22)/b11-10+

AuxInfo 1/1/N:18,1,2,5,6,3,4,7,8,16,17,14,10,9,11,12,13,15,25,26,19,20,21,22,23,24/E:(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCCNNOOSSClClHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;s7d8;d6s10;s9;d13;;s10;w16;s14;s13d15;s15;;;s14s15;s17s20d21d22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s20;/rC:1.611,6.5127,0;2.5607,6.826,0;-.1807,-1.7212,0;-1.583,-.6995,0;1.4018,5.5348,0;3.3088,6.1546,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-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;-2.3616,-3.2414,0;3.8514,4.502,0;1.2389,6.8467,0;2.6631,7.3154,0;.3166,-1.7734,0;-1.7851,-.2422,0;.9263,5.3802,0;3.7836,6.3113,0;-.5685,-2.99,0;-2.6719,-1.4575,0;1.465,3.7316,0;3.1587,3.3693,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.6357,.9246,0;

Duplicates CHEMBL107355

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107355.sdf

Formula	C₁₈H₁₄Cl₂N₂O₂S₂
MW	425.35
InChIKey	UWBJIJJFQAHWFY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
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	5.41
logP	6.9917
PSA	95.68
MR	110.418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.30787
PM7_Total_Energy_ev	-4248.75296
PM7_Electronic_Energy_ev	-32682.28862
PM7_Dipole_Debye	9.23942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	375.48
PM7_COSMO_Volue_cubic_ang	458.26
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.642208043725515
OPENEYE_Name	(~{E})-2-(2-chlorophenyl)-~{N}-[4-(4-chlorophenyl)-5-methyl-thiazol-2-yl]ethenesulfonamide
SMILES	c1ccc(c(c1)C=CS(=O)(=O)Nc2nc(c(s2)C)c3ccc(cc3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc(sc1C)NS(=O)(=O)/C=C/c1ccccc1Cl
InChI	1/C18H14Cl2N2O2S2/c1-12-17(14-6-8-15(19)9-7-14)21-18(25-12)22-26(23,24)11-10-13-4-2-3-5-16(13)20/h2-11H,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C18H14Cl2N2O2S2/c1-12-17(14-6-8-15(19)9-7-14)21-18(25-12)22-26(23,24)11-10-13-4-2-3-5-16(13)20/h2-11H,1H3,(H,21,22)/b11-10+
AuxInfo	1/1/N:18,1,2,5,6,3,4,7,8,16,17,14,10,9,11,12,13,15,25,26,19,20,21,22,23,24/E:(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCCNNOOSSClClHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;s7d8;d6s10;s9;d13;;s10;w16;s14;s13d15;s15;;;s14s15;s17s20d21d22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s20;/rC:1.611,6.5127,0;2.5607,6.826,0;-.1807,-1.7212,0;-1.583,-.6995,0;1.4018,5.5348,0;3.3088,6.1546,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-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;-2.3616,-3.2414,0;3.8514,4.502,0;1.2389,6.8467,0;2.6631,7.3154,0;.3166,-1.7734,0;-1.7851,-.2422,0;.9263,5.3802,0;3.7836,6.3113,0;-.5685,-2.99,0;-2.6719,-1.4575,0;1.465,3.7316,0;3.1587,3.3693,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.6357,.9246,0;
Duplicates	CHEMBL107355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107355.sdf