CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103498_t1 (3605)

Formula C₁₁H₁₀N₂O₃

MW 218.21

InChIKey SVVMKSBBGBPZJJ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

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 0.09

logP 1.4781

PSA 85.18

MR 60.2526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.50347

PM7_Total_Energy_ev -2743.92062

PM7_Electronic_Energy_ev -16035.31617

PM7_Dipole_Debye 7.97559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 235.25

PM7_COSMO_Volue_cubic_ang 244.33

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 2.917377190617417

OPENEYE_Name methyl 8-amino-4-oxo-1~{H}-quinoline-2-carboxylate

SMILES c1cc2c(c(c1)N)[nH]c(cc2=O)C(=O)OC

Canonical_SMILES COC(=O)c1cc(=O)c2c([nH]1)c(N)ccc2

InChI 1/C11H10N2O3/c1-16-11(15)8-5-9(14)6-3-2-4-7(12)10(6)13-8/h2-5H,12H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H10N2O3/c1-16-11(15)8-5-9(14)6-3-2-4-7(12)10(6)13-8/h2-5H,12H2,1H3,(H,13,14)

AuxInfo 1/1/N:11,1,2,3,4,5,7,9,8,6,10,13,12,15,14,16/F:m/rA:26nCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;s9;;s6s9;s7;d10;d8;s10s11;s1;s2;s3;s4;s11;s11;s11;s12;s13;s13;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2275,2.9921,0;2.6125,1.5125,0;.8707,2.5185,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;4.9798,3.4265,0;5.4752,2.5578,0;5.6618,3.2398,0;2.614,2.0125,0;.4377,2.7685,0;1.3037,2.7685,0;

Duplicates CHEMBL103498_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103498_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103498_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103498_t1.sdf

Formula	C₁₁H₁₀N₂O₃
MW	218.21
InChIKey	SVVMKSBBGBPZJJ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
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	0.09
logP	1.4781
PSA	85.18
MR	60.2526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.50347
PM7_Total_Energy_ev	-2743.92062
PM7_Electronic_Energy_ev	-16035.31617
PM7_Dipole_Debye	7.97559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	235.25
PM7_COSMO_Volue_cubic_ang	244.33
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	2.917377190617417
OPENEYE_Name	methyl 8-amino-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1cc2c(c(c1)N)[nH]c(cc2=O)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(=O)c2c([nH]1)c(N)ccc2
InChI	1/C11H10N2O3/c1-16-11(15)8-5-9(14)6-3-2-4-7(12)10(6)13-8/h2-5H,12H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H10N2O3/c1-16-11(15)8-5-9(14)6-3-2-4-7(12)10(6)13-8/h2-5H,12H2,1H3,(H,13,14)
AuxInfo	1/1/N:11,1,2,3,4,5,7,9,8,6,10,13,12,15,14,16/F:m/rA:26nCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;s9;;s6s9;s7;d10;d8;s10s11;s1;s2;s3;s4;s11;s11;s11;s12;s13;s13;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2275,2.9921,0;2.6125,1.5125,0;.8707,2.5185,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;4.9798,3.4265,0;5.4752,2.5578,0;5.6618,3.2398,0;2.614,2.0125,0;.4377,2.7685,0;1.3037,2.7685,0;
Duplicates	CHEMBL103498_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103498_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103498_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103498_t1.sdf