CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112353_t0 (13531)

Formula C₁₂H₁₀N₂O₆

MW 278.22

InChIKey CHJXFAJWRCKTGP-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 2.1455

PSA 129.31

MR 69.117

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.87446

PM7_Total_Energy_ev -3749.67163

PM7_Electronic_Energy_ev -23150.20585

PM7_Dipole_Debye 5.1075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.969

PM7_LUMO_Energy_ev -2.304

PM7_COSMO_Area_square_ang 274.57

PM7_COSMO_Volue_cubic_ang 286.09

PM7_Electron_Affinity_ev 2.304

PM7_Ionization_Energy_ev 9.969

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -6.1365

PM7_Electronigativity_ev 6.1365

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 4.912802641878669

OPENEYE_Name ethyl 2,4-dihydroxy-7-nitro-quinoline-3-carboxylate

SMILES c1cc(cc2c1c(c(c(n2)O)C(=O)OCC)O)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)c1c(O)nc2c(c1O)ccc(c2)[N](=O)O

InChI 1/C12H10N2O6/c1-2-20-12(17)9-10(15)7-4-3-6(14(18)19)5-8(7)13-11(9)16/h3-5H,2H2,1H3,(H2,13,15,16)/f/h15-16H

InChI_3D 1S/C12H11N2O6/c1-2-20-12(17)9-10(15)7-4-3-6(14(18)19)5-8(7)13-11(9)16/h3-5H,2H2,1H3,(H,18,19)(H2,13,15,16)

AuxInfo 1/1/N:11,12,2,1,3,7,4,6,5,8,9,10,13,14,18,19,16,15,17,20/E:(18,19)/F:m/E:m/CRV:14.5/rA:30nCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHH/rB:d1;;s1;;s3d4;s2d3;s4d5;s5;s5;;s11;s6d9;s7;s14;d10;d14;s8;s9;s10s12;s1;s2;s3;s11;s11;s11;s12;s12;s18;s19;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.732,1.0038,0;4.3381,-1.5121,0;-.8705,2.5063,0;2.5983,-1.5053,0;4.3535,1.4968,0;5.2125,-.017,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;7.1914,-.5951,0;6.6865,-1.4583,0;7.3705,-1.2792,0;6.3282,-.0903,0;5.8233,-.9535,0;3.0299,-1.7577,0;4.3561,1.9968,0;

Duplicates CHEMBL112353_t0;CHEMBL112353_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112353_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112353_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112353_t0.sdf

Formula	C₁₂H₁₀N₂O₆
MW	278.22
InChIKey	CHJXFAJWRCKTGP-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	2.1455
PSA	129.31
MR	69.117
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.87446
PM7_Total_Energy_ev	-3749.67163
PM7_Electronic_Energy_ev	-23150.20585
PM7_Dipole_Debye	5.1075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.969
PM7_LUMO_Energy_ev	-2.304
PM7_COSMO_Area_square_ang	274.57
PM7_COSMO_Volue_cubic_ang	286.09
PM7_Electron_Affinity_ev	2.304
PM7_Ionization_Energy_ev	9.969
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-6.1365
PM7_Electronigativity_ev	6.1365
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	4.912802641878669
OPENEYE_Name	ethyl 2,4-dihydroxy-7-nitro-quinoline-3-carboxylate
SMILES	c1cc(cc2c1c(c(c(n2)O)C(=O)OCC)O)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)c1c(O)nc2c(c1O)ccc(c2)[N](=O)O
InChI	1/C12H10N2O6/c1-2-20-12(17)9-10(15)7-4-3-6(14(18)19)5-8(7)13-11(9)16/h3-5H,2H2,1H3,(H2,13,15,16)/f/h15-16H
InChI_3D	1S/C12H11N2O6/c1-2-20-12(17)9-10(15)7-4-3-6(14(18)19)5-8(7)13-11(9)16/h3-5H,2H2,1H3,(H,18,19)(H2,13,15,16)
AuxInfo	1/1/N:11,12,2,1,3,7,4,6,5,8,9,10,13,14,18,19,16,15,17,20/E:(18,19)/F:m/E:m/CRV:14.5/rA:30nCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHH/rB:d1;;s1;;s3d4;s2d3;s4d5;s5;s5;;s11;s6d9;s7;s14;d10;d14;s8;s9;s10s12;s1;s2;s3;s11;s11;s11;s12;s12;s18;s19;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.732,1.0038,0;4.3381,-1.5121,0;-.8705,2.5063,0;2.5983,-1.5053,0;4.3535,1.4968,0;5.2125,-.017,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;7.1914,-.5951,0;6.6865,-1.4583,0;7.3705,-1.2792,0;6.3282,-.0903,0;5.8233,-.9535,0;3.0299,-1.7577,0;4.3561,1.9968,0;
Duplicates	CHEMBL112353_t0;CHEMBL112353_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112353_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112353_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112353_t0.sdf