CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46832 (13704)

Formula C₇H₄NO₄

MW 166.11

InChIKey GJAWHXHKYYXBSV-WWAXDWGKNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.92

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.43158

PM7_Total_Energy_ev -2283.18188

PM7_Electronic_Energy_ev -10581.23319

PM7_Dipole_Debye 9.03873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.988

PM7_LUMO_Energy_ev 2.413

PM7_COSMO_Area_square_ang 172.18

PM7_COSMO_Volue_cubic_ang 170.77

PM7_Electron_Affinity_ev -2.413

PM7_Ionization_Energy_ev 5.988

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -1.7875

PM7_Electronigativity_ev 1.7875

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 0.38033046661111775

OPENEYE_Name 3-carboxypyridine-2-carboxylate

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)/p-1/fC7H4NO4/h9H/q-1

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:1,2,3,4,5,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:1,2,3,4,5,6,7,8,12,10,9,11/E:(11,12)/rA:16nCCCCCCCNO-OOOHHHH/rB:d1;s1;s2;d4;s4;s5;d3s5;s7;d6;d7;s6;s1;s2;s3;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;1.7379,3.0001,0;1.7313,-1.0038,0;2.5995,1.4976,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0322,.2444,0;

Duplicates ChEBI46832

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46832.sdf

Formula	C₇H₄NO₄
MW	166.11
InChIKey	GJAWHXHKYYXBSV-WWAXDWGKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.92
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.43158
PM7_Total_Energy_ev	-2283.18188
PM7_Electronic_Energy_ev	-10581.23319
PM7_Dipole_Debye	9.03873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.988
PM7_LUMO_Energy_ev	2.413
PM7_COSMO_Area_square_ang	172.18
PM7_COSMO_Volue_cubic_ang	170.77
PM7_Electron_Affinity_ev	-2.413
PM7_Ionization_Energy_ev	5.988
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-1.7875
PM7_Electronigativity_ev	1.7875
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	0.38033046661111775
OPENEYE_Name	3-carboxypyridine-2-carboxylate
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)/p-1/fC7H4NO4/h9H/q-1
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:1,2,3,4,5,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:1,2,3,4,5,6,7,8,12,10,9,11/E:(11,12)/rA:16nCCCCCCCNO-OOOHHHH/rB:d1;s1;s2;d4;s4;s5;d3s5;s7;d6;d7;s6;s1;s2;s3;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;1.7379,3.0001,0;1.7313,-1.0038,0;2.5995,1.4976,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	ChEBI46832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46832.sdf