CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46878 (13722)

Formula C₇H₄NO₄

MW 166.11

InChIKey MPFLRYZEEAQMLQ-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 -3.86

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.31699

PM7_Total_Energy_ev -2283.29723

PM7_Electronic_Energy_ev -10217.14236

PM7_Dipole_Debye 12.5579

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.352

PM7_LUMO_Energy_ev 2.113

PM7_COSMO_Area_square_ang 177.35

PM7_COSMO_Volue_cubic_ang 174.96

PM7_Electron_Affinity_ev -2.113

PM7_Ionization_Energy_ev 5.352

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -1.6195

PM7_Electronigativity_ev 1.6195

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 0.3513436369725385

OPENEYE_Name 5-carboxypyridine-3-carboxylate

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

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:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:1,3,2,5,4,7,6,8,12,11,9,10/E:(11,12)/rA:16nCCCCCCCNO-OOOHHHH/rB:;;d1s2;s1d3;s4;s5;d2s3;s6;d6;d7;s7;s1;s2;s3;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;-1.7313,-1.0038,0;-2.5995,.495,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;

Duplicates ChEBI46878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46878.sdf

Formula	C₇H₄NO₄
MW	166.11
InChIKey	MPFLRYZEEAQMLQ-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	-3.86
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.31699
PM7_Total_Energy_ev	-2283.29723
PM7_Electronic_Energy_ev	-10217.14236
PM7_Dipole_Debye	12.5579
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.352
PM7_LUMO_Energy_ev	2.113
PM7_COSMO_Area_square_ang	177.35
PM7_COSMO_Volue_cubic_ang	174.96
PM7_Electron_Affinity_ev	-2.113
PM7_Ionization_Energy_ev	5.352
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-1.6195
PM7_Electronigativity_ev	1.6195
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	0.3513436369725385
OPENEYE_Name	5-carboxypyridine-3-carboxylate
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)/p-1/fC7H4NO4/h9H/q-1
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:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:1,3,2,5,4,7,6,8,12,11,9,10/E:(11,12)/rA:16nCCCCCCCNO-OOOHHHH/rB:;;d1s2;s1d3;s4;s5;d2s3;s6;d6;d7;s7;s1;s2;s3;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;-1.7313,-1.0038,0;-2.5995,.495,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	ChEBI46878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46878.sdf