CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01796 (2023)

Formula C₇H₅NO₄

MW 167.12

InChIKey GJAWHXHKYYXBSV-FLKJISBTNA-N

Entry_Date 2023-09-01

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 -4.63

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.64598

PM7_Total_Energy_ev -2294.49689

PM7_Electronic_Energy_ev -10831.78418

PM7_Dipole_Debye 3.89798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.1

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 176.62

PM7_COSMO_Volue_cubic_ang 176.22

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 11.1

PM7_Energy_Gap_ev 9.631

PM7_Global_Hardness_ev 4.8155

PM7_Global_Softness_ev 0.20766275568476794

PM7_Chemical_Potential_ev -6.2845

PM7_Electronigativity_ev 6.2845

PM7_Back_Donation_Energy_ev -1.203875

PM7_Electrophilicity_ev 4.1008140639601285

OPENEYE_Name pyridine-2,3-dicarboxylic acid

SMILES c1cc(c(nc1)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1ncccc1C(=O)O

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

InChI_3D 1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(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;s2;d4;s4;s5;d3s5;d6;d7;s6;s7;s1;s2;s3;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;1.735,2.0001,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,1.4976,0;2.5995,.495,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0322,.2444,0;2.1717,3.2489,0;

Duplicates DB01796

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01796.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01796.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01796.sdf

Formula	C₇H₅NO₄
MW	167.12
InChIKey	GJAWHXHKYYXBSV-FLKJISBTNA-N
Entry_Date	2023-09-01
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	-4.63
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.64598
PM7_Total_Energy_ev	-2294.49689
PM7_Electronic_Energy_ev	-10831.78418
PM7_Dipole_Debye	3.89798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.1
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	176.62
PM7_COSMO_Volue_cubic_ang	176.22
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	11.1
PM7_Energy_Gap_ev	9.631
PM7_Global_Hardness_ev	4.8155
PM7_Global_Softness_ev	0.20766275568476794
PM7_Chemical_Potential_ev	-6.2845
PM7_Electronigativity_ev	6.2845
PM7_Back_Donation_Energy_ev	-1.203875
PM7_Electrophilicity_ev	4.1008140639601285
OPENEYE_Name	pyridine-2,3-dicarboxylic acid
SMILES	c1cc(c(nc1)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ncccc1C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(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;s2;d4;s4;s5;d3s5;d6;d7;s6;s7;s1;s2;s3;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;1.735,2.0001,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,1.4976,0;2.5995,.495,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0322,.2444,0;2.1717,3.2489,0;
Duplicates	DB01796
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01796.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01796.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01796.sdf