CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103482_t0 (3585)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey MWDVCRZYDCOMAK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 2.2805

PSA 85.44

MR 64.2569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.86245

PM7_Total_Energy_ev -2893.99409

PM7_Electronic_Energy_ev -17677.2049

PM7_Dipole_Debye 2.39711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 254.02

PM7_COSMO_Volue_cubic_ang 264.15

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 3.142784157585918

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

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

Canonical_SMILES CCOC(=O)c1cnc2c(c1O)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/h15H

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;s5;d3s7;d5s6;s6;;s11;s4d7;s8;d10;s9;s10s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s14;s14;s16;/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;.4377,2.7685,0;1.3037,2.7685,0;3.0299,-1.7577,0;

Duplicates CHEMBL103482_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t0.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	MWDVCRZYDCOMAK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	2.2805
PSA	85.44
MR	64.2569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.86245
PM7_Total_Energy_ev	-2893.99409
PM7_Electronic_Energy_ev	-17677.2049
PM7_Dipole_Debye	2.39711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	254.02
PM7_COSMO_Volue_cubic_ang	264.15
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	3.142784157585918
OPENEYE_Name	ethyl 8-amino-4-hydroxy-quinoline-3-carboxylate
SMILES	c1cc2c(c(c1)N)ncc(c2O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc2c(c1O)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/h15H
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;s5;d3s7;d5s6;s6;;s11;s4d7;s8;d10;s9;s10s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s14;s14;s16;/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;.4377,2.7685,0;1.3037,2.7685,0;3.0299,-1.7577,0;
Duplicates	CHEMBL103482_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103482_t0.sdf