CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197417_p0_t0 (2540283)

Formula C₁₈H₁₄N₂O₃S

MW 338.38

InChIKey OCVNKCDSEOIPJC-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

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 3.48

logP 3.2791

PSA 107.05

MR 97.9089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.81995

PM7_Total_Energy_ev -3833.93749

PM7_Electronic_Energy_ev -26676.06321

PM7_Dipole_Debye 7.28977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 351.06

PM7_COSMO_Volue_cubic_ang 383.13

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.199932025660005

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

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

Canonical_SMILES Cc1ccc(cc1)C(=O)Oc1cccc(c1)/C=C/1SC(=NC1=O)N

InChI 1/C18H14N2O3S/c1-11-5-7-13(8-6-11)17(22)23-14-4-2-3-12(9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H14N2O3S/c1-11-5-7-13(8-6-11)17(22)23-14-4-2-3-12(9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/b15-10-

AuxInfo 1/1/N:18,1,2,7,5,6,3,4,8,16,11,10,9,12,13,14,17,15,20,19,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;;s10w13;s9;s11;s14d15;s15;d14;d17;s12s17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s20;s20;/rC:-.9281,3.8881,0;-.724,2.9091,0;-4.9477,6.1098,0;-5.4856,4.4603,0;-5.9034,6.4215,0;-6.4413,4.772,0;-1.8837,4.1998,0;-2.4216,2.5503,0;-4.7437,5.1308,0;-1.466,2.2386,0;-6.655,5.7541,0;-2.6354,3.5324,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.793,4.8208,0;-7.6058,6.0642,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-3.0491,5.4892,0;-3.5861,3.8424,0;.5007,1.5426,0;-.5556,4.2218,0;-.2487,2.7541,0;-4.5753,6.4435,0;-5.3815,3.9713,0;-6.0054,6.911,0;-6.8122,4.4367,0;-1.9857,4.6893,0;-2.7926,2.215,0;-1.6291,.9258,0;-7.4507,6.5395,0;-7.7608,5.5888,0;-8.0811,6.2192,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5197417_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197417_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197417_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197417_p0_t0.sdf

Formula	C₁₈H₁₄N₂O₃S
MW	338.38
InChIKey	OCVNKCDSEOIPJC-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
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	3.48
logP	3.2791
PSA	107.05
MR	97.9089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.81995
PM7_Total_Energy_ev	-3833.93749
PM7_Electronic_Energy_ev	-26676.06321
PM7_Dipole_Debye	7.28977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	351.06
PM7_COSMO_Volue_cubic_ang	383.13
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.199932025660005
OPENEYE_Name	[3-[(~{Z})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
SMILES	c1cc(cc(c1)OC(=O)c2ccc(cc2)C)C=C3C(=O)N=C(S3)N
Canonical_SMILES	Cc1ccc(cc1)C(=O)Oc1cccc(c1)/C=C/1SC(=NC1=O)N
InChI	1/C18H14N2O3S/c1-11-5-7-13(8-6-11)17(22)23-14-4-2-3-12(9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H14N2O3S/c1-11-5-7-13(8-6-11)17(22)23-14-4-2-3-12(9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/b15-10-
AuxInfo	1/1/N:18,1,2,7,5,6,3,4,8,16,11,10,9,12,13,14,17,15,20,19,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;;s10w13;s9;s11;s14d15;s15;d14;d17;s12s17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s20;s20;/rC:-.9281,3.8881,0;-.724,2.9091,0;-4.9477,6.1098,0;-5.4856,4.4603,0;-5.9034,6.4215,0;-6.4413,4.772,0;-1.8837,4.1998,0;-2.4216,2.5503,0;-4.7437,5.1308,0;-1.466,2.2386,0;-6.655,5.7541,0;-2.6354,3.5324,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.793,4.8208,0;-7.6058,6.0642,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-3.0491,5.4892,0;-3.5861,3.8424,0;.5007,1.5426,0;-.5556,4.2218,0;-.2487,2.7541,0;-4.5753,6.4435,0;-5.3815,3.9713,0;-6.0054,6.911,0;-6.8122,4.4367,0;-1.9857,4.6893,0;-2.7926,2.215,0;-1.6291,.9258,0;-7.4507,6.5395,0;-7.7608,5.5888,0;-8.0811,6.2192,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5197417_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197417_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197417_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197417_p0_t0.sdf