CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110566 (11425)

Formula C₂₃H₁₇ClN₂O₂S₂

MW 452.97

InChIKey PGKUWFJHCPBEKI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

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 6.36

logP 7.6969

PSA 95.68

MR 125.878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.35913

PM7_Total_Energy_ev -4635.88164

PM7_Electronic_Energy_ev -39641.1849

PM7_Dipole_Debye 9.43558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 405.6

PM7_COSMO_Volue_cubic_ang 511.44

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.487111167771545

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

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccccc3Cl)c4ccccc4

Canonical_SMILES Clc1ccccc1/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1

InChI 1/C23H17ClN2O2S2/c24-20-14-8-7-9-17(20)15-16-30(27,28)26-23-25-21(18-10-3-1-4-11-18)22(29-23)19-12-5-2-6-13-19/h1-16H,(H,25,26)/f/h26H

InChI_3D 1S/C23H17ClN2O2S2/c24-20-14-8-7-9-17(20)15-16-30(27,28)26-23-25-21(18-10-3-1-4-11-18)22(29-23)19-12-5-2-6-13-19/h1-16H,(H,25,26)/b16-15+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,22,23,17,15,16,18,19,20,21,30,24,25,26,27,28,29/E:(3,4)(5,6)(10,11)(12,13)(27,28)/F:m/E:m/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15;s16d19;;s17;w22;s19d21;s21;;;s20s21;s23s25d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s25;/rC:-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;1.611,6.5127,0;2.5607,6.826,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4018,5.5348,0;3.3088,6.1546,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;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;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;-2.5088,-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;1.2389,6.8467,0;2.6631,7.3154,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.9263,5.3802,0;3.7836,6.3113,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL110566

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110566.sdf

Formula	C₂₃H₁₇ClN₂O₂S₂
MW	452.97
InChIKey	PGKUWFJHCPBEKI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
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	6.36
logP	7.6969
PSA	95.68
MR	125.878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.35913
PM7_Total_Energy_ev	-4635.88164
PM7_Electronic_Energy_ev	-39641.1849
PM7_Dipole_Debye	9.43558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	405.6
PM7_COSMO_Volue_cubic_ang	511.44
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.487111167771545
OPENEYE_Name	(~{E})-2-(2-chlorophenyl)-~{N}-(4,5-diphenylthiazol-2-yl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccccc3Cl)c4ccccc4
Canonical_SMILES	Clc1ccccc1/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1
InChI	1/C23H17ClN2O2S2/c24-20-14-8-7-9-17(20)15-16-30(27,28)26-23-25-21(18-10-3-1-4-11-18)22(29-23)19-12-5-2-6-13-19/h1-16H,(H,25,26)/f/h26H
InChI_3D	1S/C23H17ClN2O2S2/c24-20-14-8-7-9-17(20)15-16-30(27,28)26-23-25-21(18-10-3-1-4-11-18)22(29-23)19-12-5-2-6-13-19/h1-16H,(H,25,26)/b16-15+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,22,23,17,15,16,18,19,20,21,30,24,25,26,27,28,29/E:(3,4)(5,6)(10,11)(12,13)(27,28)/F:m/E:m/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15;s16d19;;s17;w22;s19d21;s21;;;s20s21;s23s25d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s25;/rC:-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;1.611,6.5127,0;2.5607,6.826,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4018,5.5348,0;3.3088,6.1546,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;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;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;-2.5088,-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;1.2389,6.8467,0;2.6631,7.3154,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.9263,5.3802,0;3.7836,6.3113,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL110566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110566.sdf