CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199210_t0 (2542160)

Formula C₁₈H₁₄ClNO₂S₂

MW 375.89

InChIKey AYTTYKPAADBLTE-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 4.2751

PSA 102.76

MR 107.719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.90724

PM7_Total_Energy_ev -3795.48088

PM7_Electronic_Energy_ev -27745.56999

PM7_Dipole_Debye 4.59619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.545

PM7_COSMO_Area_square_ang 357.52

PM7_COSMO_Volue_cubic_ang 413.64

PM7_Electron_Affinity_ev 1.545

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.737024819855885

OPENEYE_Name (5~{E})-5-[[4-[(2-chlorophenyl)methyl]-3-methoxy-phenyl]methylene]-2-sulfanyl-thiazol-4-one

SMILES c1ccc(c(c1)Cc2ccc(cc2OC)C=C3C(=O)N=C(S3)S)Cl

Canonical_SMILES COc1cc(ccc1Cc1ccccc1Cl)/C=C1/SC(=NC1=O)S

InChI 1/C18H14ClNO2S2/c1-22-15-8-11(9-16-17(21)20-18(23)24-16)6-7-13(15)10-12-4-2-3-5-14(12)19/h2-9H,10H2,1H3,(H,20,21,23)/f/h23H

InChI_3D 1S/C18H14ClNO2S2/c1-22-15-8-11(9-16-17(21)20-18(23)24-16)6-7-13(15)10-12-4-2-3-5-14(12)19/h2-9H,10H2,1H3,(H,20,21,23)/b16-9+

AuxInfo 1/1/N:17,1,2,4,6,3,5,7,16,18,8,10,9,12,11,13,14,15,24,19,20,21,23,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNOOSSClHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;s5;d4;s7d9;d6s10;;s13;;s8w13;;s9s10;s14d15;d14;s11s17;s13s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s23;/rC:-3.6044,8.1826,0;-2.8625,8.8531,0;-.724,2.9091,0;-3.4004,7.2036,0;-.9281,3.8881,0;-1.9068,8.5415,0;-2.4216,2.5503,0;-1.466,2.2386,0;-1.8837,4.1998,0;-2.4447,6.892,0;-2.6354,3.5324,0;-1.693,7.5593,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.793,4.8208,0;-2.2407,5.913,0;1.0014,0,0;-.5889,-.8082,0;-3.5861,3.8424,0;.5007,1.5426,0;2.2646,1.2597,0;-.7423,7.2493,0;-4.0798,8.3376,0;-2.9666,9.3421,0;-.2487,2.7541,0;-3.7728,6.87,0;-.5556,4.2218,0;-1.5358,8.8767,0;-2.7926,2.215,0;-1.6291,.9258,0;-3.3038,4.9243,0;-4.2821,4.7174,0;-3.8964,5.31,0;-2.7302,5.811,0;-1.7512,6.015,0;2.3692,1.7486,0;

Duplicates CHEMBL5199210_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t0.sdf

Formula	C₁₈H₁₄ClNO₂S₂
MW	375.89
InChIKey	AYTTYKPAADBLTE-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	4.2751
PSA	102.76
MR	107.719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.90724
PM7_Total_Energy_ev	-3795.48088
PM7_Electronic_Energy_ev	-27745.56999
PM7_Dipole_Debye	4.59619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.545
PM7_COSMO_Area_square_ang	357.52
PM7_COSMO_Volue_cubic_ang	413.64
PM7_Electron_Affinity_ev	1.545
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.737024819855885
OPENEYE_Name	(5~{E})-5-[[4-[(2-chlorophenyl)methyl]-3-methoxy-phenyl]methylene]-2-sulfanyl-thiazol-4-one
SMILES	c1ccc(c(c1)Cc2ccc(cc2OC)C=C3C(=O)N=C(S3)S)Cl
Canonical_SMILES	COc1cc(ccc1Cc1ccccc1Cl)/C=C1/SC(=NC1=O)S
InChI	1/C18H14ClNO2S2/c1-22-15-8-11(9-16-17(21)20-18(23)24-16)6-7-13(15)10-12-4-2-3-5-14(12)19/h2-9H,10H2,1H3,(H,20,21,23)/f/h23H
InChI_3D	1S/C18H14ClNO2S2/c1-22-15-8-11(9-16-17(21)20-18(23)24-16)6-7-13(15)10-12-4-2-3-5-14(12)19/h2-9H,10H2,1H3,(H,20,21,23)/b16-9+
AuxInfo	1/1/N:17,1,2,4,6,3,5,7,16,18,8,10,9,12,11,13,14,15,24,19,20,21,23,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNOOSSClHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;s5;d4;s7d9;d6s10;;s13;;s8w13;;s9s10;s14d15;d14;s11s17;s13s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s23;/rC:-3.6044,8.1826,0;-2.8625,8.8531,0;-.724,2.9091,0;-3.4004,7.2036,0;-.9281,3.8881,0;-1.9068,8.5415,0;-2.4216,2.5503,0;-1.466,2.2386,0;-1.8837,4.1998,0;-2.4447,6.892,0;-2.6354,3.5324,0;-1.693,7.5593,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.793,4.8208,0;-2.2407,5.913,0;1.0014,0,0;-.5889,-.8082,0;-3.5861,3.8424,0;.5007,1.5426,0;2.2646,1.2597,0;-.7423,7.2493,0;-4.0798,8.3376,0;-2.9666,9.3421,0;-.2487,2.7541,0;-3.7728,6.87,0;-.5556,4.2218,0;-1.5358,8.8767,0;-2.7926,2.215,0;-1.6291,.9258,0;-3.3038,4.9243,0;-4.2821,4.7174,0;-3.8964,5.31,0;-2.7302,5.811,0;-1.7512,6.015,0;2.3692,1.7486,0;
Duplicates	CHEMBL5199210_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t0.sdf