CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17978 (6750)

Formula C₈H₇NO₅

MW 197.15

InChIKey LVJJEIJOKPHQOU-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.03

logP 0.492

PSA 107.72

MR 45.1446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.94366

PM7_Total_Energy_ev -2739.99346

PM7_Electronic_Energy_ev -14295.84494

PM7_Dipole_Debye 3.14939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 201.19

PM7_COSMO_Volue_cubic_ang 208.17

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -5.831

PM7_Electronigativity_ev 5.831

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 3.926161778290993

OPENEYE_Name 5-hydroxy-6-methyl-pyridine-3,4-dicarboxylic acid

SMILES c1c(c(c(c(n1)C)O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1c(cnc(c1O)C)C(=O)O

InChI 1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:8,1,5,2,3,4,6,7,9,12,10,13,11,14/E:(11,12)(13,14)/F:8,1,5,2,3,4,6,7,9,12,13,10,14,11/rA:21nCCCCCCCCNOOOOOHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;d6;d7;s4;s6;s7;s1;s8;s8;s8;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-2.5995,.495,0;-.866,-1.5,0;1.7328,-.0038,0;-1.7313,-1.0038,0;.866,-1.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.1662,.2456,0;-2.164,-1.2544,0;.866,-2,0;

Duplicates ChEBI17978

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17978.sdf

Formula	C₈H₇NO₅
MW	197.15
InChIKey	LVJJEIJOKPHQOU-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.03
logP	0.492
PSA	107.72
MR	45.1446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.94366
PM7_Total_Energy_ev	-2739.99346
PM7_Electronic_Energy_ev	-14295.84494
PM7_Dipole_Debye	3.14939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	201.19
PM7_COSMO_Volue_cubic_ang	208.17
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-5.831
PM7_Electronigativity_ev	5.831
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	3.926161778290993
OPENEYE_Name	5-hydroxy-6-methyl-pyridine-3,4-dicarboxylic acid
SMILES	c1c(c(c(c(n1)C)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1c(cnc(c1O)C)C(=O)O
InChI	1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:8,1,5,2,3,4,6,7,9,12,10,13,11,14/E:(11,12)(13,14)/F:8,1,5,2,3,4,6,7,9,12,13,10,14,11/rA:21nCCCCCCCCNOOOOOHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;d6;d7;s4;s6;s7;s1;s8;s8;s8;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-2.5995,.495,0;-.866,-1.5,0;1.7328,-.0038,0;-1.7313,-1.0038,0;.866,-1.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.1662,.2456,0;-2.164,-1.2544,0;.866,-2,0;
Duplicates	ChEBI17978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17978.sdf