CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38186 (12276)

Formula C₆H₄NO₂

MW 122.1

InChIKey TWBYWOBDOCUKOW-ICQINMABNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.7798

PSA 50.19

MR 31.1963

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.30502

PM7_Total_Energy_ev -1569.30755

PM7_Electronic_Energy_ev -6358.66919

PM7_Dipole_Debye 7.57577

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -5.086

PM7_LUMO_Energy_ev 3.27

PM7_COSMO_Area_square_ang 145.43

PM7_COSMO_Volue_cubic_ang 138.07

PM7_Electron_Affinity_ev -3.27

PM7_Ionization_Energy_ev 5.086

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -0.908

PM7_Electronigativity_ev 0.908

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 0.0986673049305888

OPENEYE_Name pyridine-4-carboxylate

SMILES c1cnccc1C(=O)[O-]

Canonical_SMILES OC(=O)c1ccncc1

InChI 1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1/fC6H4NO2/q-1

InChI_3D 1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:13nCCCCCCNO-OHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI38186

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38186.sdf

Formula	C₆H₄NO₂
MW	122.1
InChIKey	TWBYWOBDOCUKOW-ICQINMABNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.7798
PSA	50.19
MR	31.1963
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.30502
PM7_Total_Energy_ev	-1569.30755
PM7_Electronic_Energy_ev	-6358.66919
PM7_Dipole_Debye	7.57577
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-5.086
PM7_LUMO_Energy_ev	3.27
PM7_COSMO_Area_square_ang	145.43
PM7_COSMO_Volue_cubic_ang	138.07
PM7_Electron_Affinity_ev	-3.27
PM7_Ionization_Energy_ev	5.086
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-0.908
PM7_Electronigativity_ev	0.908
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	0.0986673049305888
OPENEYE_Name	pyridine-4-carboxylate
SMILES	c1cnccc1C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccncc1
InChI	1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1/fC6H4NO2/q-1
InChI_3D	1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:13nCCCCCCNO-OHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI38186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38186.sdf