CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46863 (13714)

Formula C₇H₄NO₄

MW 166.11

InChIKey MUYSADWCWFFZKR-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 -2.35

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.35929

PM7_Total_Energy_ev -2283.44567

PM7_Electronic_Energy_ev -10586.00958

PM7_Dipole_Debye 6.75448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.212

PM7_LUMO_Energy_ev 2.263

PM7_COSMO_Area_square_ang 170.13

PM7_COSMO_Volue_cubic_ang 169.71

PM7_Electron_Affinity_ev -2.263

PM7_Ionization_Energy_ev 6.212

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -1.9745

PM7_Electronigativity_ev 1.9745

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 0.4600177286135693

OPENEYE_Name 4-carboxypyridine-3-carboxylate

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

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:1,2,3,4,5,7,6,8,11,12,9,10/E:(9,10)(11,12)/F:1,2,3,4,5,7,6,8,12,11,9,10/E:(11,12)/rA:16nCCCCCCCNO-OOOHHHH/rB:d1;;s1;s3d4;s5;s4;s2d3;s6;d6;d7;s7;s1;s2;s3;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;1.7328,-.0038,0;0,-1,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;

Duplicates ChEBI46863

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46863.sdf

Formula	C₇H₄NO₄
MW	166.11
InChIKey	MUYSADWCWFFZKR-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	-2.35
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.35929
PM7_Total_Energy_ev	-2283.44567
PM7_Electronic_Energy_ev	-10586.00958
PM7_Dipole_Debye	6.75448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.212
PM7_LUMO_Energy_ev	2.263
PM7_COSMO_Area_square_ang	170.13
PM7_COSMO_Volue_cubic_ang	169.71
PM7_Electron_Affinity_ev	-2.263
PM7_Ionization_Energy_ev	6.212
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-1.9745
PM7_Electronigativity_ev	1.9745
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	0.4600177286135693
OPENEYE_Name	4-carboxypyridine-3-carboxylate
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)/p-1/fC7H4NO4/h9H/q-1
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:1,2,3,4,5,7,6,8,11,12,9,10/E:(9,10)(11,12)/F:1,2,3,4,5,7,6,8,12,11,9,10/E:(11,12)/rA:16nCCCCCCCNO-OOOHHHH/rB:d1;;s1;s3d4;s5;s4;s2d3;s6;d6;d7;s7;s1;s2;s3;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;1.7328,-.0038,0;0,-1,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;
Duplicates	ChEBI46863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46863.sdf