CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15821 (5200)

Formula C₇H₇NO₃

MW 153.14

InChIKey NYEFWJFPBFRRKU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

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 -2.38

logP 0.7938

PSA 70.42

MR 38.1853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.97018

PM7_Total_Energy_ev -2026.54249

PM7_Electronic_Energy_ev -9428.04678

PM7_Dipole_Debye 1.18366

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 174.79

PM7_COSMO_Volue_cubic_ang 171.07

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -5.499

PM7_Electronigativity_ev 5.499

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 3.477346021159154

OPENEYE_Name 5-hydroxy-6-methyl-pyridine-3-carboxylic acid

SMILES c1c(cnc(c1O)C)C(=O)O

Canonical_SMILES OC(=O)c1cnc(c(c1)O)C

InChI 1/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)

AuxInfo 1/1/N:7,1,2,5,3,4,6,8,10,9,11/E:(10,11)/F:7,1,2,5,3,4,6,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:;d1s2;s1;d4;s3;s5;d2s5;d6;s4;s6;s1;s2;s7;s7;s7;s10;s11;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3856,2.3732,0;0,2.0104,0;-2.5995,.495,0;1.7328,-.0038,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.1662,.2456,0;-2.164,-1.2544,0;

Duplicates ChEBI15821

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15821.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	NYEFWJFPBFRRKU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
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	-2.38
logP	0.7938
PSA	70.42
MR	38.1853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.97018
PM7_Total_Energy_ev	-2026.54249
PM7_Electronic_Energy_ev	-9428.04678
PM7_Dipole_Debye	1.18366
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	174.79
PM7_COSMO_Volue_cubic_ang	171.07
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-5.499
PM7_Electronigativity_ev	5.499
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	3.477346021159154
OPENEYE_Name	5-hydroxy-6-methyl-pyridine-3-carboxylic acid
SMILES	c1c(cnc(c1O)C)C(=O)O
Canonical_SMILES	OC(=O)c1cnc(c(c1)O)C
InChI	1/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)
AuxInfo	1/1/N:7,1,2,5,3,4,6,8,10,9,11/E:(10,11)/F:7,1,2,5,3,4,6,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:;d1s2;s1;d4;s3;s5;d2s5;d6;s4;s6;s1;s2;s7;s7;s7;s10;s11;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3856,2.3732,0;0,2.0104,0;-2.5995,.495,0;1.7328,-.0038,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.1662,.2456,0;-2.164,-1.2544,0;
Duplicates	ChEBI15821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15821.sdf