CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46840 (13709)

Formula C₇H₄NO₄

MW 166.11

InChIKey MJIVRKPEXXHNJT-YYJJZGQZNA-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 -2.41

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.51504

PM7_Total_Energy_ev -2283.04516

PM7_Electronic_Energy_ev -10212.5074

PM7_Dipole_Debye 11.02708

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.393

PM7_LUMO_Energy_ev 2.149

PM7_COSMO_Area_square_ang 178.36

PM7_COSMO_Volue_cubic_ang 174.58

PM7_Electron_Affinity_ev -2.149

PM7_Ionization_Energy_ev 5.393

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -1.622

PM7_Electronigativity_ev 1.622

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 0.3488310792893132

OPENEYE_Name 2-carboxypyridine-4-carboxylate

SMILES c1cnc(cc1C(=O)[O-])C(=O)O

Canonical_SMILES OC(=O)c1ccnc(c1)C(=O)O

InChI 1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1

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

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,9,10,11,12/E:(9,10)(11,12)/F:1,3,2,4,5,6,7,8,9,10,12,11/E:(9,10)/rA:16nCCCCCCCNO-OOOHHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;s6;d6;d7;s7;s1;s2;s3;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;

Duplicates ChEBI46840

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46840.sdf

Formula	C₇H₄NO₄
MW	166.11
InChIKey	MJIVRKPEXXHNJT-YYJJZGQZNA-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	-2.41
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.51504
PM7_Total_Energy_ev	-2283.04516
PM7_Electronic_Energy_ev	-10212.5074
PM7_Dipole_Debye	11.02708
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.393
PM7_LUMO_Energy_ev	2.149
PM7_COSMO_Area_square_ang	178.36
PM7_COSMO_Volue_cubic_ang	174.58
PM7_Electron_Affinity_ev	-2.149
PM7_Ionization_Energy_ev	5.393
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-1.622
PM7_Electronigativity_ev	1.622
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	0.3488310792893132
OPENEYE_Name	2-carboxypyridine-4-carboxylate
SMILES	c1cnc(cc1C(=O)[O-])C(=O)O
Canonical_SMILES	OC(=O)c1ccnc(c1)C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1
InChI_3D	1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,9,10,11,12/E:(9,10)(11,12)/F:1,3,2,4,5,6,7,8,9,10,12,11/E:(9,10)/rA:16nCCCCCCCNO-OOOHHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;s6;d6;d7;s7;s1;s2;s3;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;
Duplicates	ChEBI46840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46840.sdf