CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103142_t0 (3245)

Formula C₁₃H₁₂N₂O₄

MW 260.25

InChIKey JVRKTZVKIQXHEF-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.3943

PSA 88.52

MR 69.7472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.3983

PM7_Total_Energy_ev -3312.10758

PM7_Electronic_Energy_ev -20717.10616

PM7_Dipole_Debye 2.27524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 275.56

PM7_COSMO_Volue_cubic_ang 288.89

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.632937407006628

OPENEYE_Name ethyl 8-formamido-4-hydroxy-quinoline-3-carboxylate

SMILES c1cc2c(c(c1)NC=O)ncc(c2O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnc2c(c1O)cccc2NC=O

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/h15,17H

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;s5;d3s7;d5s6;;s6;;s12;s4d7;s8s10;d10;d11;s9;s11s13;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s15;s18;/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;1.7367,3.0185,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;2.6028,2.5185,0;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;1.7367,3.5185,0;6.6865,-1.4583,0;7.1914,-.5951,0;7.3705,-1.2792,0;5.8233,-.9535,0;6.3282,-.0903,0;.4377,2.7685,0;3.0299,-1.7577,0;

Duplicates CHEMBL103142_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t0.sdf

Formula	C₁₃H₁₂N₂O₄
MW	260.25
InChIKey	JVRKTZVKIQXHEF-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.3943
PSA	88.52
MR	69.7472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.3983
PM7_Total_Energy_ev	-3312.10758
PM7_Electronic_Energy_ev	-20717.10616
PM7_Dipole_Debye	2.27524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	275.56
PM7_COSMO_Volue_cubic_ang	288.89
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.632937407006628
OPENEYE_Name	ethyl 8-formamido-4-hydroxy-quinoline-3-carboxylate
SMILES	c1cc2c(c(c1)NC=O)ncc(c2O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc2c(c1O)cccc2NC=O
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/h15,17H
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;s5;d3s7;d5s6;;s6;;s12;s4d7;s8s10;d10;d11;s9;s11s13;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s15;s18;/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;1.7367,3.0185,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;2.6028,2.5185,0;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;1.7367,3.5185,0;6.6865,-1.4583,0;7.1914,-.5951,0;7.3705,-1.2792,0;5.8233,-.9535,0;6.3282,-.0903,0;.4377,2.7685,0;3.0299,-1.7577,0;
Duplicates	CHEMBL103142_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103142_t0.sdf