CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103142_t1 (3246)

Formula C₁₃H₁₂N₂O₄

MW 260.25

InChIKey JVRKTZVKIQXHEF-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.982

PSA 88.26

MR 70.5499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.38554

PM7_Total_Energy_ev -3312.03579

PM7_Electronic_Energy_ev -20611.38181

PM7_Dipole_Debye 8.02205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 276.7

PM7_COSMO_Volue_cubic_ang 290.54

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.075083954297069

OPENEYE_Name ethyl 8-formamido-4-oxo-1~{H}-quinoline-3-carboxylate

SMILES c1cc2c(c(c1)NC=O)[nH]cc(c2=O)C(=O)OCC

Canonical_SMILES O=CNc1cccc2c1[nH]cc(c2=O)C(=O)OCC

InChI 1/C13H12N2O4/c1-2-19-13(18)9-6-14-11-8(12(9)17)4-3-5-10(11)15-7-16/h3-7H,2H2,1H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H12N2O4/c1-2-19-13(18)9-6-14-11-8(12(9)17)4-3-5-10(11)15-7-16/h3-7H,2H2,1H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:12,13,1,2,3,4,10,5,6,8,7,9,11,14,15,16,18,17,19/F:m/rA:31nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s5s6;;s6;;s12;s4s7;s8s10;d10;d11;d9;s11s13;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s14;s15;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.0047,3.0185,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;.0047,3.5185,0;6.6865,-1.4583,0;7.1914,-.5951,0;7.3705,-1.2792,0;5.8233,-.9535,0;6.3282,-.0903,0;2.614,2.0125,0;1.3037,2.7685,0;

Duplicates CHEMBL103142_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t1.sdf

Formula	C₁₃H₁₂N₂O₄
MW	260.25
InChIKey	JVRKTZVKIQXHEF-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.982
PSA	88.26
MR	70.5499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.38554
PM7_Total_Energy_ev	-3312.03579
PM7_Electronic_Energy_ev	-20611.38181
PM7_Dipole_Debye	8.02205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	276.7
PM7_COSMO_Volue_cubic_ang	290.54
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.075083954297069
OPENEYE_Name	ethyl 8-formamido-4-oxo-1~{H}-quinoline-3-carboxylate
SMILES	c1cc2c(c(c1)NC=O)[nH]cc(c2=O)C(=O)OCC
Canonical_SMILES	O=CNc1cccc2c1[nH]cc(c2=O)C(=O)OCC
InChI	1/C13H12N2O4/c1-2-19-13(18)9-6-14-11-8(12(9)17)4-3-5-10(11)15-7-16/h3-7H,2H2,1H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H12N2O4/c1-2-19-13(18)9-6-14-11-8(12(9)17)4-3-5-10(11)15-7-16/h3-7H,2H2,1H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:12,13,1,2,3,4,10,5,6,8,7,9,11,14,15,16,18,17,19/F:m/rA:31nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s5s6;;s6;;s12;s4s7;s8s10;d10;d11;d9;s11s13;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s14;s15;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.0047,3.0185,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;.0047,3.5185,0;6.6865,-1.4583,0;7.1914,-.5951,0;7.3705,-1.2792,0;5.8233,-.9535,0;6.3282,-.0903,0;2.614,2.0125,0;1.3037,2.7685,0;
Duplicates	CHEMBL103142_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t1.sdf