CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13576_m1 (11338)

Formula C₆H₄NO₂

MW 122.1

InChIKey PVNIIMVLHYAWGP-ICQINMABNA-M

Entry_Date 2023-09-01

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 -1.36

logP 0.7798

PSA 50.19

MR 31.1963

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.38405

PM7_Total_Energy_ev -1569.31042

PM7_Electronic_Energy_ev -6362.69596

PM7_Dipole_Debye 9.11378

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.045

PM7_LUMO_Energy_ev 3.228

PM7_COSMO_Area_square_ang 145.33

PM7_COSMO_Volue_cubic_ang 138.1

PM7_Electron_Affinity_ev -3.228

PM7_Ionization_Energy_ev 5.045

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -0.9085

PM7_Electronigativity_ev 0.9085

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 0.09976698295660583

OPENEYE_Name pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)[O-]

Canonical_SMILES OC(=O)c1cccnc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(8,9)/F:m/E:m/rA:13nCCCCCCNO-OHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates DB13576_m1;DB13576_m2;DB13576_m3;DB14529_m1;DB14529_m2;DB14529_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13576_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13576_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13576_m1.sdf

Formula	C₆H₄NO₂
MW	122.1
InChIKey	PVNIIMVLHYAWGP-ICQINMABNA-M
Entry_Date	2023-09-01
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	-1.36
logP	0.7798
PSA	50.19
MR	31.1963
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.38405
PM7_Total_Energy_ev	-1569.31042
PM7_Electronic_Energy_ev	-6362.69596
PM7_Dipole_Debye	9.11378
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.045
PM7_LUMO_Energy_ev	3.228
PM7_COSMO_Area_square_ang	145.33
PM7_COSMO_Volue_cubic_ang	138.1
PM7_Electron_Affinity_ev	-3.228
PM7_Ionization_Energy_ev	5.045
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-0.9085
PM7_Electronigativity_ev	0.9085
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	0.09976698295660583
OPENEYE_Name	pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cccnc1
InChI	1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1/fC6H4NO2/q-1
InChI_3D	1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(8,9)/F:m/E:m/rA:13nCCCCCCNO-OHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	DB13576_m1;DB13576_m2;DB13576_m3;DB14529_m1;DB14529_m2;DB14529_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13576_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13576_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13576_m1.sdf