CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185442_p0_t0 (2527229)

Formula C₁₇H₁₁N₃O₅S

MW 369.35

InChIKey VCKGGZXYDWORFB-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.2935

PSA 156.71

MR 100.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.03108

PM7_Total_Energy_ev -4443.94919

PM7_Electronic_Energy_ev -29654.37114

PM7_Dipole_Debye 8.78329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.904

PM7_COSMO_Area_square_ang 361.75

PM7_COSMO_Volue_cubic_ang 392.61

PM7_Electron_Affinity_ev 1.904

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -5.6145

PM7_Electronigativity_ev 5.6145

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 4.247757748281903

OPENEYE_Name [4-[(~{E})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]phenyl] 4-nitrobenzoate

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2)C=C3C(=O)N=C(S3)N)[N+](=O)[O-]

Canonical_SMILES NC1=NC(=O)/C(=Cc2ccc(cc2)OC(=O)c2ccc(cc2)[N](=O)O)/S1

InChI 1/C17H11N3O5S/c18-17-19-15(21)14(26-17)9-10-1-7-13(8-2-10)25-16(22)11-3-5-12(6-4-11)20(23)24/h1-9H,(H2,18,19,21)/f/h18H2

InChI_3D 1S/C17H12N3O5S/c18-17-19-15(21)14(26-17)9-10-1-7-13(8-2-10)25-16(22)11-3-5-12(6-4-11)20(23)24/h1-9H,(H,23,24)(H2,18,19,21)/b14-9+

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,16,9,10,11,12,13,14,17,15,19,18,20,22,23,21,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(23,24)/F:m/E:m/CRV:20.5/rA:37nCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;;s9w13;s10;s14d15;s15;s11;s20;d14;d17;d20;s12s17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;/rC:-4.2046,6.7756,0;-2.5076,7.137,0;-2.4181,2.5445,0;-.7211,2.9059,0;-4.4139,7.7588,0;-2.717,8.1201,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;-3.2525,6.4697,0;-3.6712,8.436,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0442,5.4916,0;1.0014,0,0;2.2646,1.2597,0;-3.8795,9.4141,0;-4.8307,9.7227,0;-.5889,-.8082,0;-3.7871,4.8222,0;-3.1366,10.0835,0;-2.093,5.183,0;.5007,1.5426,0;-4.5755,6.4404,0;-2.0322,6.982,0;-2.789,2.2093,0;-.2458,2.7509,0;-4.89,7.9117,0;-2.3446,8.4538,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5185442_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185442_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185442_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185442_p0_t0.sdf

Formula	C₁₇H₁₁N₃O₅S
MW	369.35
InChIKey	VCKGGZXYDWORFB-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.2935
PSA	156.71
MR	100.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.03108
PM7_Total_Energy_ev	-4443.94919
PM7_Electronic_Energy_ev	-29654.37114
PM7_Dipole_Debye	8.78329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.904
PM7_COSMO_Area_square_ang	361.75
PM7_COSMO_Volue_cubic_ang	392.61
PM7_Electron_Affinity_ev	1.904
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-5.6145
PM7_Electronigativity_ev	5.6145
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	4.247757748281903
OPENEYE_Name	[4-[(~{E})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]phenyl] 4-nitrobenzoate
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2)C=C3C(=O)N=C(S3)N)[N+](=O)[O-]
Canonical_SMILES	NC1=NC(=O)/C(=Cc2ccc(cc2)OC(=O)c2ccc(cc2)[N](=O)O)/S1
InChI	1/C17H11N3O5S/c18-17-19-15(21)14(26-17)9-10-1-7-13(8-2-10)25-16(22)11-3-5-12(6-4-11)20(23)24/h1-9H,(H2,18,19,21)/f/h18H2
InChI_3D	1S/C17H12N3O5S/c18-17-19-15(21)14(26-17)9-10-1-7-13(8-2-10)25-16(22)11-3-5-12(6-4-11)20(23)24/h1-9H,(H,23,24)(H2,18,19,21)/b14-9+
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,16,9,10,11,12,13,14,17,15,19,18,20,22,23,21,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(23,24)/F:m/E:m/CRV:20.5/rA:37nCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;;s9w13;s10;s14d15;s15;s11;s20;d14;d17;d20;s12s17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;/rC:-4.2046,6.7756,0;-2.5076,7.137,0;-2.4181,2.5445,0;-.7211,2.9059,0;-4.4139,7.7588,0;-2.717,8.1201,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;-3.2525,6.4697,0;-3.6712,8.436,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0442,5.4916,0;1.0014,0,0;2.2646,1.2597,0;-3.8795,9.4141,0;-4.8307,9.7227,0;-.5889,-.8082,0;-3.7871,4.8222,0;-3.1366,10.0835,0;-2.093,5.183,0;.5007,1.5426,0;-4.5755,6.4404,0;-2.0322,6.982,0;-2.789,2.2093,0;-.2458,2.7509,0;-4.89,7.9117,0;-2.3446,8.4538,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5185442_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185442_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185442_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185442_p0_t0.sdf