CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46860 (13712)

Formula C₇H₅NO₄

MW 167.12

InChIKey MUYSADWCWFFZKR-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

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 -2.72

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.63758

PM7_Total_Energy_ev -2294.62769

PM7_Electronic_Energy_ev -10836.64656

PM7_Dipole_Debye 1.60451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.072

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 176.15

PM7_COSMO_Volue_cubic_ang 176.43

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 11.072

PM7_Energy_Gap_ev 9.525

PM7_Global_Hardness_ev 4.7625

PM7_Global_Softness_ev 0.2099737532808399

PM7_Chemical_Potential_ev -6.3095

PM7_Electronigativity_ev 6.3095

PM7_Back_Donation_Energy_ev -1.190625

PM7_Electrophilicity_ev 4.179505538057743

OPENEYE_Name pyridine-3,4-dicarboxylic acid

SMILES c1cncc(c1C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cnccc1C(=O)O

InChI 1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/F:1,2,3,4,5,6,7,8,11,9,12,10/rA:17nCCCCCCCNOOOOHHHHH/rB:d1;;s1;s3d4;s4;s5;s2d3;d6;d7;s6;s7;s1;s2;s3;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;1.7328,-.0038,0;0,2.0104,0;-.866,-1.5,0;1.7313,-1.0038,0;.866,-1.5,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;3.0322,.2444,0;

Duplicates ChEBI46860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46860.sdf

Formula	C₇H₅NO₄
MW	167.12
InChIKey	MUYSADWCWFFZKR-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
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	-2.72
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.63758
PM7_Total_Energy_ev	-2294.62769
PM7_Electronic_Energy_ev	-10836.64656
PM7_Dipole_Debye	1.60451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.072
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	176.15
PM7_COSMO_Volue_cubic_ang	176.43
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	11.072
PM7_Energy_Gap_ev	9.525
PM7_Global_Hardness_ev	4.7625
PM7_Global_Softness_ev	0.2099737532808399
PM7_Chemical_Potential_ev	-6.3095
PM7_Electronigativity_ev	6.3095
PM7_Back_Donation_Energy_ev	-1.190625
PM7_Electrophilicity_ev	4.179505538057743
OPENEYE_Name	pyridine-3,4-dicarboxylic acid
SMILES	c1cncc(c1C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cnccc1C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/F:1,2,3,4,5,6,7,8,11,9,12,10/rA:17nCCCCCCCNOOOOHHHHH/rB:d1;;s1;s3d4;s4;s5;s2d3;d6;d7;s6;s7;s1;s2;s3;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;1.7328,-.0038,0;0,2.0104,0;-.866,-1.5,0;1.7313,-1.0038,0;.866,-1.5,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;3.0322,.2444,0;
Duplicates	ChEBI46860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46860.sdf