CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28038 (7987)

Formula C₈H₇NO₄

MW 181.15

InChIKey JTWNWNJMNSJYDL-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 0.6063

PSA 87.49

MR 43.5728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.08938

PM7_Total_Energy_ev -2444.11677

PM7_Electronic_Energy_ev -12335.07524

PM7_Dipole_Debye 4.74422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 193.71

PM7_COSMO_Volue_cubic_ang 197.39

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.8515

PM7_Electronigativity_ev 5.8515

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 4.014544759057334

OPENEYE_Name 5-formyl-3-hydroxy-2-methyl-pyridine-4-carboxylic acid

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

Canonical_SMILES O=Cc1cnc(c(c1C(=O)O)O)C

InChI 1/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,6,5,2,3,4,7,9,10,12,11,13/E:(12,13)/F:8,1,6,5,2,3,4,7,9,10,12,13,11/rA:20nCCCCCCCCNOOOOHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;d6;d7;s4;s7;s1;s6;s8;s8;s8;s12;s13;/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;.866,-1.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.1662,.2456,0;.866,-2,0;

Duplicates ChEBI28038

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28038.sdf

Formula	C₈H₇NO₄
MW	181.15
InChIKey	JTWNWNJMNSJYDL-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	0.6063
PSA	87.49
MR	43.5728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.08938
PM7_Total_Energy_ev	-2444.11677
PM7_Electronic_Energy_ev	-12335.07524
PM7_Dipole_Debye	4.74422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	193.71
PM7_COSMO_Volue_cubic_ang	197.39
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.8515
PM7_Electronigativity_ev	5.8515
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	4.014544759057334
OPENEYE_Name	5-formyl-3-hydroxy-2-methyl-pyridine-4-carboxylic acid
SMILES	c1c(c(c(c(n1)C)O)C(=O)O)C=O
Canonical_SMILES	O=Cc1cnc(c(c1C(=O)O)O)C
InChI	1/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,6,5,2,3,4,7,9,10,12,11,13/E:(12,13)/F:8,1,6,5,2,3,4,7,9,10,12,13,11/rA:20nCCCCCCCCNOOOOHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;d6;d7;s4;s7;s1;s6;s8;s8;s8;s12;s13;/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;.866,-1.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.1662,.2456,0;.866,-2,0;
Duplicates	ChEBI28038
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28038.sdf