CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46835 (13706)

Formula C₇H₄NO₄

MW 166.11

InChIKey WJJMNDUMQPNECX-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 -4.32

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.59318

PM7_Total_Energy_ev -2282.6994

PM7_Electronic_Energy_ev -10205.97725

PM7_Dipole_Debye 11.62451

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.156

PM7_LUMO_Energy_ev 2.179

PM7_COSMO_Area_square_ang 180.5

PM7_COSMO_Volue_cubic_ang 176.09

PM7_Electron_Affinity_ev -2.179

PM7_Ionization_Energy_ev 5.156

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -1.4885

PM7_Electronigativity_ev 1.4885

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 0.3020630197682345

OPENEYE_Name 6-carboxypyridine-2-carboxylate

SMILES c1cc(nc(c1)C(=O)O)C(=O)[O-]

Canonical_SMILES OC(=O)c1cccc(n1)C(=O)O

InChI 1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1

InChI_3D 1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/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:d1;s1;s2;d3;s4;s5;d4s5;s6;d6;d7;s7;s1;s2;s3;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1717,3.2489,0;

Duplicates ChEBI46835

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46835.sdf

Formula	C₇H₄NO₄
MW	166.11
InChIKey	WJJMNDUMQPNECX-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	-4.32
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.59318
PM7_Total_Energy_ev	-2282.6994
PM7_Electronic_Energy_ev	-10205.97725
PM7_Dipole_Debye	11.62451
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.156
PM7_LUMO_Energy_ev	2.179
PM7_COSMO_Area_square_ang	180.5
PM7_COSMO_Volue_cubic_ang	176.09
PM7_Electron_Affinity_ev	-2.179
PM7_Ionization_Energy_ev	5.156
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-1.4885
PM7_Electronigativity_ev	1.4885
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	0.3020630197682345
OPENEYE_Name	6-carboxypyridine-2-carboxylate
SMILES	c1cc(nc(c1)C(=O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cccc(n1)C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1
InChI_3D	1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/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:d1;s1;s2;d3;s4;s5;d4s5;s6;d6;d7;s7;s1;s2;s3;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1717,3.2489,0;
Duplicates	ChEBI46835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46835.sdf