CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103482_t1 (3586)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey MWDVCRZYDCOMAK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.8682

PSA 85.18

MR 65.0596

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.33453

PM7_Total_Energy_ev -2894.06802

PM7_Electronic_Energy_ev -17592.10406

PM7_Dipole_Debye 8.86412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 254

PM7_COSMO_Volue_cubic_ang 264.42

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 2.6966150069682

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

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

Canonical_SMILES CCOC(=O)c1c[nH]c2c(c1=O)cccc2N

InChI 1/C12H12N2O3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2,13H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H12N2O3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2,13H2,1H3,(H,14,15)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,14,13,16,15,17/F:m/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s5s6;s6;;s11;s4s7;s8;d10;d9;s10s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s14;s14;/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;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;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;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;.4377,2.7685,0;1.3037,2.7685,0;

Duplicates CHEMBL103482_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t1.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	MWDVCRZYDCOMAK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.8682
PSA	85.18
MR	65.0596
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.33453
PM7_Total_Energy_ev	-2894.06802
PM7_Electronic_Energy_ev	-17592.10406
PM7_Dipole_Debye	8.86412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	254
PM7_COSMO_Volue_cubic_ang	264.42
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	2.6966150069682
OPENEYE_Name	ethyl 8-amino-4-oxo-1~{H}-quinoline-3-carboxylate
SMILES	c1cc2c(c(c1)N)[nH]cc(c2=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c[nH]c2c(c1=O)cccc2N
InChI	1/C12H12N2O3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2,13H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H12N2O3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2,13H2,1H3,(H,14,15)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,14,13,16,15,17/F:m/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s5s6;s6;;s11;s4s7;s8;d10;d9;s10s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s14;s14;/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;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;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;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;.4377,2.7685,0;1.3037,2.7685,0;
Duplicates	CHEMBL103482_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t1.sdf