CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192737 (2535162)

Formula C₁₇H₁₂ClNO₃S

MW 345.8

InChIKey IXTOZTHYDCUXSC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.5717

PSA 80.7

MR 95.1187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.2266

PM7_Total_Energy_ev -3765.28531

PM7_Electronic_Energy_ev -24346.45079

PM7_Dipole_Debye 2.62971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 349.95

PM7_COSMO_Volue_cubic_ang 376.86

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 3.467853689806129

OPENEYE_Name (5~{Z})-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylene]thiazolidine-2,4-dione

SMILES c1cc(ccc1C=C2C(=O)NC(=O)S2)OCc3ccc(cc3)Cl

Canonical_SMILES O=C1NC(=O)S/C/1=Cc1ccc(cc1)OCc1ccc(cc1)Cl

InChI 1/C17H12ClNO3S/c18-13-5-1-12(2-6-13)10-22-14-7-3-11(4-8-14)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H12ClNO3S/c18-13-5-1-12(2-6-13)10-22-14-7-3-11(4-8-14)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21)/b15-9-

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,16,17,9,10,12,11,13,14,15,23,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;s9w13;s10;s14s15;d14;d15;s11s17;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;-4.7363,5.1287,0;-4.2008,6.779,0;-2.6274,3.5277,0;-.9305,3.8891,0;-5.6924,5.439,0;-5.1569,7.0892,0;-1.466,2.2386,0;-3.9953,5.8003,0;-1.8847,4.2049,0;-5.9076,6.4208,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0442,5.4916,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;.5007,1.5426,0;-6.8588,6.7295,0;-2.789,2.2093,0;-.2458,2.7509,0;-4.6315,4.6398,0;-3.8289,7.1132,0;-3.1035,3.6806,0;-.5581,4.2227,0;-6.0629,5.1032,0;-5.2596,7.5786,0;-1.6291,.9258,0;-2.8898,5.9672,0;-3.1985,5.0161,0;1.2948,-.4048,0;

Duplicates CHEMBL5192737

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192737.sdf

Formula	C₁₇H₁₂ClNO₃S
MW	345.8
InChIKey	IXTOZTHYDCUXSC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.5717
PSA	80.7
MR	95.1187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.2266
PM7_Total_Energy_ev	-3765.28531
PM7_Electronic_Energy_ev	-24346.45079
PM7_Dipole_Debye	2.62971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	349.95
PM7_COSMO_Volue_cubic_ang	376.86
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	3.467853689806129
OPENEYE_Name	(5~{Z})-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1cc(ccc1C=C2C(=O)NC(=O)S2)OCc3ccc(cc3)Cl
Canonical_SMILES	O=C1NC(=O)S/C/1=Cc1ccc(cc1)OCc1ccc(cc1)Cl
InChI	1/C17H12ClNO3S/c18-13-5-1-12(2-6-13)10-22-14-7-3-11(4-8-14)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H12ClNO3S/c18-13-5-1-12(2-6-13)10-22-14-7-3-11(4-8-14)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21)/b15-9-
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,16,17,9,10,12,11,13,14,15,23,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;s9w13;s10;s14s15;d14;d15;s11s17;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;-4.7363,5.1287,0;-4.2008,6.779,0;-2.6274,3.5277,0;-.9305,3.8891,0;-5.6924,5.439,0;-5.1569,7.0892,0;-1.466,2.2386,0;-3.9953,5.8003,0;-1.8847,4.2049,0;-5.9076,6.4208,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0442,5.4916,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;.5007,1.5426,0;-6.8588,6.7295,0;-2.789,2.2093,0;-.2458,2.7509,0;-4.6315,4.6398,0;-3.8289,7.1132,0;-3.1035,3.6806,0;-.5581,4.2227,0;-6.0629,5.1032,0;-5.2596,7.5786,0;-1.6291,.9258,0;-2.8898,5.9672,0;-3.1985,5.0161,0;1.2948,-.4048,0;
Duplicates	CHEMBL5192737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192737.sdf