CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49087_t0 (14174)

Formula C₆H₅NO₄

MW 155.11

InChIKey IGCZQNUHGOYVJI-QJJCGLHRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP 0.191

PSA 90.65

MR 35.2423

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.84617

PM7_Total_Energy_ev -2171.7754

PM7_Electronic_Energy_ev -9700.16384

PM7_Dipole_Debye 4.36611

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 165.35

PM7_COSMO_Volue_cubic_ang 160.15

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -5.6205

PM7_Electronigativity_ev 5.6205

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 3.4370601947557393

OPENEYE_Name 2,6-dihydroxypyridine-3-carboxylic acid

SMILES c1cc(nc(c1C(=O)O)O)O

Canonical_SMILES Oc1ccc(c(n1)O)C(=O)O

InChI 1/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/f/h8-10H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,11/E:(10,11)/F:1,2,3,4,5,6,7,9,10,11,8/rA:16nCCCCCCNOOOOHHHHH/rB:d1;s1;s2;d3;s3;d4s5;d6;s4;s5;s6;s1;s2;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;3.0322,.2444,0;

Duplicates ChEBI49087_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49087_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49087_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49087_t0.sdf

Formula	C₆H₅NO₄
MW	155.11
InChIKey	IGCZQNUHGOYVJI-QJJCGLHRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	0.191
PSA	90.65
MR	35.2423
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.84617
PM7_Total_Energy_ev	-2171.7754
PM7_Electronic_Energy_ev	-9700.16384
PM7_Dipole_Debye	4.36611
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	165.35
PM7_COSMO_Volue_cubic_ang	160.15
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-5.6205
PM7_Electronigativity_ev	5.6205
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	3.4370601947557393
OPENEYE_Name	2,6-dihydroxypyridine-3-carboxylic acid
SMILES	c1cc(nc(c1C(=O)O)O)O
Canonical_SMILES	Oc1ccc(c(n1)O)C(=O)O
InChI	1/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/f/h8-10H
InChI_3D	1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,11/E:(10,11)/F:1,2,3,4,5,6,7,9,10,11,8/rA:16nCCCCCCNOOOOHHHHH/rB:d1;s1;s2;d3;s3;d4s5;d6;s4;s5;s6;s1;s2;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;3.0322,.2444,0;
Duplicates	ChEBI49087_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49087_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49087_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49087_t0.sdf