CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199210_t1 (2542161)

Formula C₁₈H₁₃ClNO₂S₂

MW 374.88

InChIKey AYTTYKPAADBLTE-KGXPCSSINA-M

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 4.757

PSA 95.72

MR 107.287

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.91958

PM7_Total_Energy_ev -3784.74517

PM7_Electronic_Energy_ev -27434.29732

PM7_Dipole_Debye 23.88504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.755

PM7_LUMO_Energy_ev 1.468

PM7_COSMO_Area_square_ang 357.51

PM7_COSMO_Volue_cubic_ang 416.68

PM7_Electron_Affinity_ev -1.468

PM7_Ionization_Energy_ev 4.755

PM7_Energy_Gap_ev 6.223

PM7_Global_Hardness_ev 3.1115

PM7_Global_Softness_ev 0.32138839787883655

PM7_Chemical_Potential_ev -1.6435

PM7_Electronigativity_ev 1.6435

PM7_Back_Donation_Energy_ev -0.777875

PM7_Electrophilicity_ev 0.43404985537522095

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

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

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

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)/p-1/fC18H13ClNO2S2/q-1

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 1/5/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:37nCCCCCCCCCCCCCCCCCCN-OOSSClHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;s5;d4;s7d9;d6s10;;s13;;s8w13;;s9s10;s14s15;d14;s11s17;s13s15;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;/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;

Duplicates CHEMBL5199210_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t1.sdf

Formula	C₁₈H₁₃ClNO₂S₂
MW	374.88
InChIKey	AYTTYKPAADBLTE-KGXPCSSINA-M
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	4.757
PSA	95.72
MR	107.287
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.91958
PM7_Total_Energy_ev	-3784.74517
PM7_Electronic_Energy_ev	-27434.29732
PM7_Dipole_Debye	23.88504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.755
PM7_LUMO_Energy_ev	1.468
PM7_COSMO_Area_square_ang	357.51
PM7_COSMO_Volue_cubic_ang	416.68
PM7_Electron_Affinity_ev	-1.468
PM7_Ionization_Energy_ev	4.755
PM7_Energy_Gap_ev	6.223
PM7_Global_Hardness_ev	3.1115
PM7_Global_Softness_ev	0.32138839787883655
PM7_Chemical_Potential_ev	-1.6435
PM7_Electronigativity_ev	1.6435
PM7_Back_Donation_Energy_ev	-0.777875
PM7_Electrophilicity_ev	0.43404985537522095
OPENEYE_Name	(5~{E})-5-[[4-[(2-chlorophenyl)methyl]-3-methoxy-phenyl]methylene]-2-thioxo-thiazolidin-3-id-4-one
SMILES	c1ccc(c(c1)Cc2ccc(cc2OC)C=C3C(=O)[N-]C(=S)S3)Cl
Canonical_SMILES	COc1cc(ccc1Cc1ccccc1Cl)/C=C1/SC(=S)NC1=O
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)/p-1/fC18H13ClNO2S2/q-1
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	1/5/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:37nCCCCCCCCCCCCCCCCCCN-OOSSClHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;s5;d4;s7d9;d6s10;;s13;;s8w13;;s9s10;s14s15;d14;s11s17;s13s15;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;/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;
Duplicates	CHEMBL5199210_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199210_t1.sdf