CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46875 (13720)

Formula C₇H₅NO₄

MW 167.12

InChIKey MPFLRYZEEAQMLQ-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 -4.57

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.61227

PM7_Total_Energy_ev -2294.89931

PM7_Electronic_Energy_ev -10490.61857

PM7_Dipole_Debye 1.19289

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.216

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 178.98

PM7_COSMO_Volue_cubic_ang 176.86

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 11.216

PM7_Energy_Gap_ev 9.642

PM7_Global_Hardness_ev 4.821

PM7_Global_Softness_ev 0.20742584526031943

PM7_Chemical_Potential_ev -6.395

PM7_Electronigativity_ev 6.395

PM7_Back_Donation_Energy_ev -1.20525

PM7_Electrophilicity_ev 4.241446276706077

OPENEYE_Name pyridine-3,5-dicarboxylic acid

SMILES c1c(cncc1C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cncc(c1)C(=O)O

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

InChI_3D 1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/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:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,9,12,10/E:(2,3)(4,5)(6,7)(9,11)(10,12)/rA:17nCCCCCCCNOOOOHHHHH/rB:;;d1s2;s1d3;s4;s5;d2s3;d6;d7;s6;s7;s1;s2;s3;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,-1.2544,0;3.0322,.2444,0;

Duplicates ChEBI46875

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46875.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46875.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46875.sdf

Formula	C₇H₅NO₄
MW	167.12
InChIKey	MPFLRYZEEAQMLQ-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	-4.57
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.61227
PM7_Total_Energy_ev	-2294.89931
PM7_Electronic_Energy_ev	-10490.61857
PM7_Dipole_Debye	1.19289
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.216
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	178.98
PM7_COSMO_Volue_cubic_ang	176.86
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	11.216
PM7_Energy_Gap_ev	9.642
PM7_Global_Hardness_ev	4.821
PM7_Global_Softness_ev	0.20742584526031943
PM7_Chemical_Potential_ev	-6.395
PM7_Electronigativity_ev	6.395
PM7_Back_Donation_Energy_ev	-1.20525
PM7_Electrophilicity_ev	4.241446276706077
OPENEYE_Name	pyridine-3,5-dicarboxylic acid
SMILES	c1c(cncc1C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cncc(c1)C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/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:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,9,12,10/E:(2,3)(4,5)(6,7)(9,11)(10,12)/rA:17nCCCCCCCNOOOOHHHHH/rB:;;d1s2;s1d3;s4;s5;d2s3;d6;d7;s6;s7;s1;s2;s3;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,-1.2544,0;3.0322,.2444,0;
Duplicates	ChEBI46875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46875.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46875.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46875.sdf