CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103844_t0 (3956)

Formula C₁₁H₈N₂O₄

MW 232.2

InChIKey RFORNDCALMMEEA-DKEGQAFTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.6

logP 1.9158

PSA 99.52

MR 60.62

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.75476

PM7_Total_Energy_ev -3012.4494

PM7_Electronic_Energy_ev -17314.22323

PM7_Dipole_Debye 2.71651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.58

PM7_COSMO_Area_square_ang 236.62

PM7_COSMO_Volue_cubic_ang 248.3

PM7_Electron_Affinity_ev 1.58

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 3.7400728048444813

OPENEYE_Name 8-formamido-4-hydroxy-quinoline-2-carboxylic acid

SMILES c1cc2c(c(c1)NC=O)nc(cc2O)C(=O)O

Canonical_SMILES O=CNc1cccc2c1nc(cc2O)C(=O)O

InChI 1/C11H8N2O4/c14-5-12-7-3-1-2-6-9(15)4-8(11(16)17)13-10(6)7/h1-5H,(H,12,14)(H,13,15)(H,16,17)/f/h12,15-16H

InChI_3D 1S/C11H8N2O4/c14-5-12-7-3-1-2-6-9(15)4-8(11(16)17)13-10(6)7/h1-5H,(H,12,14)(H,13,15)(H,16,17)

AuxInfo 1/1/N:1,2,3,4,10,5,7,9,8,6,11,13,12,14,16,15,17/E:(16,17)/F:1,2,3,4,10,5,7,9,8,6,11,13,12,14,16,17,15/rA:25nCCCCCCCCCCCNNOOOOHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4s5;s4;;s9;s6d9;s7s10;d10;d11;s8;s11;s1;s2;s3;s4;s10;s13;s16;s17;/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;1.7367,3.0185,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;2.6028,2.5185,0;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;1.7367,3.5185,0;.4377,2.7685,0;3.0299,-1.7577,0;4.7932,2.7444,0;

Duplicates CHEMBL103844_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t0.sdf

Formula	C₁₁H₈N₂O₄
MW	232.2
InChIKey	RFORNDCALMMEEA-DKEGQAFTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.6
logP	1.9158
PSA	99.52
MR	60.62
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.75476
PM7_Total_Energy_ev	-3012.4494
PM7_Electronic_Energy_ev	-17314.22323
PM7_Dipole_Debye	2.71651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.58
PM7_COSMO_Area_square_ang	236.62
PM7_COSMO_Volue_cubic_ang	248.3
PM7_Electron_Affinity_ev	1.58
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	3.7400728048444813
OPENEYE_Name	8-formamido-4-hydroxy-quinoline-2-carboxylic acid
SMILES	c1cc2c(c(c1)NC=O)nc(cc2O)C(=O)O
Canonical_SMILES	O=CNc1cccc2c1nc(cc2O)C(=O)O
InChI	1/C11H8N2O4/c14-5-12-7-3-1-2-6-9(15)4-8(11(16)17)13-10(6)7/h1-5H,(H,12,14)(H,13,15)(H,16,17)/f/h12,15-16H
InChI_3D	1S/C11H8N2O4/c14-5-12-7-3-1-2-6-9(15)4-8(11(16)17)13-10(6)7/h1-5H,(H,12,14)(H,13,15)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,10,5,7,9,8,6,11,13,12,14,16,15,17/E:(16,17)/F:1,2,3,4,10,5,7,9,8,6,11,13,12,14,16,17,15/rA:25nCCCCCCCCCCCNNOOOOHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4s5;s4;;s9;s6d9;s7s10;d10;d11;s8;s11;s1;s2;s3;s4;s10;s13;s16;s17;/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;1.7367,3.0185,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;2.6028,2.5185,0;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;1.7367,3.5185,0;.4377,2.7685,0;3.0299,-1.7577,0;4.7932,2.7444,0;
Duplicates	CHEMBL103844_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t0.sdf