CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196401_p0_t0 (2539192)

Formula C₁₇H₁₁ClN₂O₃S

MW 358.8

InChIKey IZXJWDIYIURXNY-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.6241

PSA 107.05

MR 97.9529

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.28924

PM7_Total_Energy_ev -3937.2832

PM7_Electronic_Energy_ev -26620.4908

PM7_Dipole_Debye 5.07564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 350.55

PM7_COSMO_Volue_cubic_ang 385.79

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -5.216

PM7_Electronigativity_ev 5.216

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 3.3730047111331514

OPENEYE_Name [3-[(~{Z})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzoate

SMILES c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=C3C(=O)N=C(S3)N

Canonical_SMILES Clc1ccc(cc1)C(=O)Oc1cccc(c1)/C=C/1SC(=NC1=O)N

InChI 1/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-9-

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,16,10,9,12,11,13,14,17,15,24,19,18,20,21,22,23/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;;s10w13;s9;s14d15;s15;d14;d17;s11s17;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;/rC:-2.6293,3.5258,0;-2.4167,2.5487,0;.1364,7.1926,0;1.2997,5.9053,0;-1.8835,4.1998,0;.8822,7.8665,0;2.0455,6.5793,0;-.7202,2.9126,0;.3489,6.2154,0;-1.466,2.2386,0;-.9252,3.8966,0;1.8405,7.5633,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.393,5.5449,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-1.3446,5.8521,0;-.1833,4.5671,0;.5007,1.5426,0;2.5824,8.2338,0;-3.1053,3.6788,0;-2.7877,2.2134,0;-.3396,7.3455,0;1.4038,5.4163,0;-1.9898,4.6884,0;.7759,8.3551,0;2.5208,6.4243,0;-.2448,2.7576,0;-1.6291,.9258,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5196401_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196401_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196401_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196401_p0_t0.sdf

Formula	C₁₇H₁₁ClN₂O₃S
MW	358.8
InChIKey	IZXJWDIYIURXNY-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.6241
PSA	107.05
MR	97.9529
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.28924
PM7_Total_Energy_ev	-3937.2832
PM7_Electronic_Energy_ev	-26620.4908
PM7_Dipole_Debye	5.07564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	350.55
PM7_COSMO_Volue_cubic_ang	385.79
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-5.216
PM7_Electronigativity_ev	5.216
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	3.3730047111331514
OPENEYE_Name	[3-[(~{Z})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILES	c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=C3C(=O)N=C(S3)N
Canonical_SMILES	Clc1ccc(cc1)C(=O)Oc1cccc(c1)/C=C/1SC(=NC1=O)N
InChI	1/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-9-
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,16,10,9,12,11,13,14,17,15,24,19,18,20,21,22,23/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;;s10w13;s9;s14d15;s15;d14;d17;s11s17;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;/rC:-2.6293,3.5258,0;-2.4167,2.5487,0;.1364,7.1926,0;1.2997,5.9053,0;-1.8835,4.1998,0;.8822,7.8665,0;2.0455,6.5793,0;-.7202,2.9126,0;.3489,6.2154,0;-1.466,2.2386,0;-.9252,3.8966,0;1.8405,7.5633,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.393,5.5449,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-1.3446,5.8521,0;-.1833,4.5671,0;.5007,1.5426,0;2.5824,8.2338,0;-3.1053,3.6788,0;-2.7877,2.2134,0;-.3396,7.3455,0;1.4038,5.4163,0;-1.9898,4.6884,0;.7759,8.3551,0;2.5208,6.4243,0;-.2448,2.7576,0;-1.6291,.9258,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5196401_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196401_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196401_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196401_p0_t0.sdf