CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184700 (99395)

Formula C₆H₅NO₄

MW 155.11

InChIKey CSGQJHQYWJLPKY-AXOSNDEHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -0.2213

PSA 90.39

MR 36.045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.51674

PM7_Total_Energy_ev -2172.025

PM7_Electronic_Energy_ev -9618.0822

PM7_Dipole_Debye 5.20902

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 166.19

PM7_COSMO_Volue_cubic_ang 160.94

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 3.4702352663837814

OPENEYE_Name 2-hydroxy-6-oxo-1~{H}-pyridine-4-carboxylic acid

SMILES c1c(cc([nH]c1=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(O)[nH]c(=O)c1

InChI 1/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/f/h7-8,10H

InChI_3D 1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,10,9,11/E:(1,2)(4,5)(8,9)(10,11)/F:2,1,3,4,5,6,7,10,8,11,9/rA:16nCCCCCCNOOOOHHHHH/rB:;d1s2;d2;s1;s3;s4s5;d5;d6;s4;s6;s1;s2;s7;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;0,2.0104,0;-1.735,2.0001,0;-.866,-1.5,0;1.735,2.0001,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;0,2.5104,0;1.7365,2.5001,0;.866,-2,0;

Duplicates ChEBI184700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184700.sdf

Formula	C₆H₅NO₄
MW	155.11
InChIKey	CSGQJHQYWJLPKY-AXOSNDEHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-0.2213
PSA	90.39
MR	36.045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.51674
PM7_Total_Energy_ev	-2172.025
PM7_Electronic_Energy_ev	-9618.0822
PM7_Dipole_Debye	5.20902
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	166.19
PM7_COSMO_Volue_cubic_ang	160.94
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	3.4702352663837814
OPENEYE_Name	2-hydroxy-6-oxo-1~{H}-pyridine-4-carboxylic acid
SMILES	c1c(cc([nH]c1=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(O)[nH]c(=O)c1
InChI	1/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/f/h7-8,10H
InChI_3D	1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,10,9,11/E:(1,2)(4,5)(8,9)(10,11)/F:2,1,3,4,5,6,7,10,8,11,9/rA:16nCCCCCCNOOOOHHHHH/rB:;d1s2;d2;s1;s3;s4s5;d5;d6;s4;s6;s1;s2;s7;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;0,2.0104,0;-1.735,2.0001,0;-.866,-1.5,0;1.735,2.0001,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;0,2.5104,0;1.7365,2.5001,0;.866,-2,0;
Duplicates	ChEBI184700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184700.sdf