CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2323_t0 (552)

Formula C₁₁H₉NO₄

MW 219.2

InChIKey BXZSKDOPGDPDEG-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP 1.6472

PSA 79.65

MR 57.2173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.78764

PM7_Total_Energy_ev -2839.20338

PM7_Electronic_Energy_ev -16321.23909

PM7_Dipole_Debye 0.92595

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 226.01

PM7_COSMO_Volue_cubic_ang 240.91

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 3.410444900311949

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

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

Canonical_SMILES COc1cccc2c1nc(cc2O)C(=O)O

InChI 1/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/f/h13-14H

InChI_3D 1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,9,8,7,6,10,12,14,13,15,16/E:(14,15)/F:11,1,2,3,4,5,9,8,7,6,10,12,14,15,13,16/rA:25nCCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4s5;s4;s9;;s6d9;d10;s8;s10;s7s11;s1;s2;s3;s4;s11;s11;s11;s14;s15;/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;1.7367,3.0185,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;1.9867,2.5855,0;1.4867,3.4515,0;2.1697,3.2685,0;3.0299,-1.7577,0;4.7932,2.7444,0;

Duplicates ChEBI2323_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t0.sdf

Formula	C₁₁H₉NO₄
MW	219.2
InChIKey	BXZSKDOPGDPDEG-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	1.6472
PSA	79.65
MR	57.2173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.78764
PM7_Total_Energy_ev	-2839.20338
PM7_Electronic_Energy_ev	-16321.23909
PM7_Dipole_Debye	0.92595
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	226.01
PM7_COSMO_Volue_cubic_ang	240.91
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	3.410444900311949
OPENEYE_Name	4-hydroxy-8-methoxy-quinoline-2-carboxylic acid
SMILES	c1cc2c(c(c1)OC)nc(cc2O)C(=O)O
Canonical_SMILES	COc1cccc2c1nc(cc2O)C(=O)O
InChI	1/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/f/h13-14H
InChI_3D	1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,9,8,7,6,10,12,14,13,15,16/E:(14,15)/F:11,1,2,3,4,5,9,8,7,6,10,12,14,15,13,16/rA:25nCCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4s5;s4;s9;;s6d9;d10;s8;s10;s7s11;s1;s2;s3;s4;s11;s11;s11;s14;s15;/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;1.7367,3.0185,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;1.9867,2.5855,0;1.4867,3.4515,0;2.1697,3.2685,0;3.0299,-1.7577,0;4.7932,2.7444,0;
Duplicates	ChEBI2323_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2323_t0.sdf