CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100859_t0 (900)

Formula C₁₂H₁₀N₂O₅

MW 262.22

InChIKey ZTAWASGMGQOLHO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 2.4399

PSA 109.08

MR 67.094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.91877

PM7_Total_Energy_ev -3454.49997

PM7_Electronic_Energy_ev -21140.78781

PM7_Dipole_Debye 5.50277

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -1.895

PM7_COSMO_Area_square_ang 267.32

PM7_COSMO_Volue_cubic_ang 280.32

PM7_Electron_Affinity_ev 1.895

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -5.8705

PM7_Electronigativity_ev 5.8705

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 4.334394447239341

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

SMILES c1cc2c(c(c1)[N+](=O)[O-])ncc(c2O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnc2c(c1O)cccc2[N](=O)O

InChI 1/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)/f/h15H

InChI_3D 1S/C12H11N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)(H,17,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,13,14,18,16,15,17,19/E:(17,18)/F:m/E:m/CRV:14.5/rA:29nCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;s5;d3s7;d5s6;s6;;s11;s4d7;s8;s14;d10;d14;s9;s10s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;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;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;.0047,3.0185,0;4.3381,-1.5121,0;1.7367,3.0185,0;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;3.0299,-1.7577,0;

Duplicates CHEMBL100859_t0;CHEMBL100859_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100859_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100859_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100859_t0.sdf

Formula	C₁₂H₁₀N₂O₅
MW	262.22
InChIKey	ZTAWASGMGQOLHO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	2.4399
PSA	109.08
MR	67.094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.91877
PM7_Total_Energy_ev	-3454.49997
PM7_Electronic_Energy_ev	-21140.78781
PM7_Dipole_Debye	5.50277
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-1.895
PM7_COSMO_Area_square_ang	267.32
PM7_COSMO_Volue_cubic_ang	280.32
PM7_Electron_Affinity_ev	1.895
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-5.8705
PM7_Electronigativity_ev	5.8705
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	4.334394447239341
OPENEYE_Name	ethyl 4-hydroxy-8-nitro-quinoline-3-carboxylate
SMILES	c1cc2c(c(c1)[N+](=O)[O-])ncc(c2O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc2c(c1O)cccc2[N](=O)O
InChI	1/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)/f/h15H
InChI_3D	1S/C12H11N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)(H,17,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,13,14,18,16,15,17,19/E:(17,18)/F:m/E:m/CRV:14.5/rA:29nCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;s5;d3s7;d5s6;s6;;s11;s4d7;s8;s14;d10;d14;s9;s10s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;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;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;.8707,2.5185,0;.0047,3.0185,0;4.3381,-1.5121,0;1.7367,3.0185,0;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;3.0299,-1.7577,0;
Duplicates	CHEMBL100859_t0;CHEMBL100859_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100859_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100859_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100859_t0.sdf