CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107245 (7713)

Formula C₁₇H₁₂Cl₂N₂O₂S₂

MW 411.32

InChIKey ZAHOUPABGRXZET-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

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 5.18

logP 6.6833

PSA 95.68

MR 105.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.2216

PM7_Total_Energy_ev -4098.73803

PM7_Electronic_Energy_ev -31372.16686

PM7_Dipole_Debye 2.94286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 338.03

PM7_COSMO_Volue_cubic_ang 438.27

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.5242501268230817

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

SMILES c1ccc(c(c1)C=CS(=O)(=O)Nc2nc(cs2)c3ccc(cc3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1csc(n1)NS(=O)(=O)/C=C/c1ccccc1Cl

InChI 1/C17H12Cl2N2O2S2/c18-14-7-5-13(6-8-14)16-11-24-17(20-16)21-25(22,23)10-9-12-3-1-2-4-15(12)19/h1-11H,(H,20,21)/f/h21H

InChI_3D 1S/C17H12Cl2N2O2S2/c18-14-7-5-13(6-8-14)16-11-24-17(20-16)21-25(22,23)10-9-12-3-1-2-4-15(12)19/h1-11H,(H,20,21)/b10-9+

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,16,17,9,11,10,12,13,14,15,24,25,18,19,20,21,22,23/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCCNNOOSSClClHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;s7d8;d6s11;d9s10;;s11;w16;s14d15;s15;;;s9s15;s17s19d20d21;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;/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;-.3065,.9519,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;3.1072,5.1699,0;;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;-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;-.7821,1.1062,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL107245

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107245.sdf

Formula	C₁₇H₁₂Cl₂N₂O₂S₂
MW	411.32
InChIKey	ZAHOUPABGRXZET-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
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	5.18
logP	6.6833
PSA	95.68
MR	105.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.2216
PM7_Total_Energy_ev	-4098.73803
PM7_Electronic_Energy_ev	-31372.16686
PM7_Dipole_Debye	2.94286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	338.03
PM7_COSMO_Volue_cubic_ang	438.27
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.5242501268230817
OPENEYE_Name	(~{E})-2-(2-chlorophenyl)-~{N}-[4-(4-chlorophenyl)thiazol-2-yl]ethenesulfonamide
SMILES	c1ccc(c(c1)C=CS(=O)(=O)Nc2nc(cs2)c3ccc(cc3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1csc(n1)NS(=O)(=O)/C=C/c1ccccc1Cl
InChI	1/C17H12Cl2N2O2S2/c18-14-7-5-13(6-8-14)16-11-24-17(20-16)21-25(22,23)10-9-12-3-1-2-4-15(12)19/h1-11H,(H,20,21)/f/h21H
InChI_3D	1S/C17H12Cl2N2O2S2/c18-14-7-5-13(6-8-14)16-11-24-17(20-16)21-25(22,23)10-9-12-3-1-2-4-15(12)19/h1-11H,(H,20,21)/b10-9+
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,16,17,9,11,10,12,13,14,15,24,25,18,19,20,21,22,23/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCCNNOOSSClClHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;s7d8;d6s11;d9s10;;s11;w16;s14d15;s15;;;s9s15;s17s19d20d21;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;/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;-.3065,.9519,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;3.1072,5.1699,0;;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;-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;-.7821,1.1062,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL107245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107245.sdf