CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185833 (2527637)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey UBXDUVDHJVYBBG-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.4082

PSA 72.05

MR 63.4162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.1977

PM7_Total_Energy_ev -2894.20973

PM7_Electronic_Energy_ev -17465.99514

PM7_Dipole_Debye 5.54032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 260.99

PM7_COSMO_Volue_cubic_ang 267.89

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.567953599066454

OPENEYE_Name ethyl 6-methyl-3-oxo-4~{H}-quinoxaline-2-carboxylate

SMILES c1cc2c(cc1C)[nH]c(=O)c(n2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1nc2ccc(cc2[nH]c1=O)C

InChI 1/C12H12N2O3/c1-3-17-12(16)10-11(15)14-9-6-7(2)4-5-8(9)13-10/h4-6H,3H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H12N2O3/c1-3-17-12(16)10-11(15)14-9-6-7(2)4-5-8(9)13-10/h4-6H,3H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:11,10,12,1,2,3,4,5,6,7,8,9,13,14,15,16,17/F:m/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s4;;s11;s5d7;s6s8;d8;d9;s9s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;-.8675,1.5032,0;6.9388,-.9982,0;6.0728,-.4981,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3407,-1.4979,0;5.2069,.002,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;7.1888,-.5652,0;6.6887,-1.4312,0;7.3718,-1.2483,0;6.3229,-.0651,0;5.8228,-.9311,0;2.5999,2.0124,0;

Duplicates CHEMBL5185833

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185833.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	UBXDUVDHJVYBBG-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.4082
PSA	72.05
MR	63.4162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.1977
PM7_Total_Energy_ev	-2894.20973
PM7_Electronic_Energy_ev	-17465.99514
PM7_Dipole_Debye	5.54032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	260.99
PM7_COSMO_Volue_cubic_ang	267.89
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.567953599066454
OPENEYE_Name	ethyl 6-methyl-3-oxo-4~{H}-quinoxaline-2-carboxylate
SMILES	c1cc2c(cc1C)[nH]c(=O)c(n2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1nc2ccc(cc2[nH]c1=O)C
InChI	1/C12H12N2O3/c1-3-17-12(16)10-11(15)14-9-6-7(2)4-5-8(9)13-10/h4-6H,3H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H12N2O3/c1-3-17-12(16)10-11(15)14-9-6-7(2)4-5-8(9)13-10/h4-6H,3H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:11,10,12,1,2,3,4,5,6,7,8,9,13,14,15,16,17/F:m/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s4;;s11;s5d7;s6s8;d8;d9;s9s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;-.8675,1.5032,0;6.9388,-.9982,0;6.0728,-.4981,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3407,-1.4979,0;5.2069,.002,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;7.1888,-.5652,0;6.6887,-1.4312,0;7.3718,-1.2483,0;6.3229,-.0651,0;5.8228,-.9311,0;2.5999,2.0124,0;
Duplicates	CHEMBL5185833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185833.sdf