CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16168_t0 (5438)

Formula C₆H₅NO₃

MW 139.11

InChIKey BLHCMGRVFXRYRN-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP 0.4854

PSA 70.42

MR 33.2193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.80859

PM7_Total_Energy_ev -1876.45774

PM7_Electronic_Energy_ev -8015.23908

PM7_Dipole_Debye 2.15282

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.421

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 157.24

PM7_COSMO_Volue_cubic_ang 150.82

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 10.421

PM7_Energy_Gap_ev 9.365

PM7_Global_Hardness_ev 4.6825

PM7_Global_Softness_ev 0.21356113187399894

PM7_Chemical_Potential_ev -5.7385

PM7_Electronigativity_ev 5.7385

PM7_Back_Donation_Energy_ev -1.170625

PM7_Electrophilicity_ev 3.5163248531767217

OPENEYE_Name 6-hydroxypyridine-3-carboxylic acid

SMILES c1cc(ncc1C(=O)O)O

Canonical_SMILES Oc1ccc(cn1)C(=O)O

InChI 1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/f/h8-9H

InChI_3D 1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:15nCCCCCCNOOOHHHHH/rB:d1;;s1d3;s2;s4;s3d5;d6;s5;s6;s1;s2;s3;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;3.0322,.2444,0;

Duplicates ChEBI16168_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t0.sdf

Formula	C₆H₅NO₃
MW	139.11
InChIKey	BLHCMGRVFXRYRN-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	0.4854
PSA	70.42
MR	33.2193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.80859
PM7_Total_Energy_ev	-1876.45774
PM7_Electronic_Energy_ev	-8015.23908
PM7_Dipole_Debye	2.15282
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.421
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	157.24
PM7_COSMO_Volue_cubic_ang	150.82
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	10.421
PM7_Energy_Gap_ev	9.365
PM7_Global_Hardness_ev	4.6825
PM7_Global_Softness_ev	0.21356113187399894
PM7_Chemical_Potential_ev	-5.7385
PM7_Electronigativity_ev	5.7385
PM7_Back_Donation_Energy_ev	-1.170625
PM7_Electrophilicity_ev	3.5163248531767217
OPENEYE_Name	6-hydroxypyridine-3-carboxylic acid
SMILES	c1cc(ncc1C(=O)O)O
Canonical_SMILES	Oc1ccc(cn1)C(=O)O
InChI	1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/f/h8-9H
InChI_3D	1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:15nCCCCCCNOOOHHHHH/rB:d1;;s1d3;s2;s4;s3d5;d6;s5;s6;s1;s2;s3;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;3.0322,.2444,0;
Duplicates	ChEBI16168_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t0.sdf