CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11175_m1 (9052)

Formula C₆H₄NO₂

MW 122.1

InChIKey SIOXPEMLGUPBBT-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 -1.42

logP 0.7798

PSA 50.19

MR 31.1963

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.87162

PM7_Total_Energy_ev -1568.89694

PM7_Electronic_Energy_ev -6336.48183

PM7_Dipole_Debye 10.94554

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.854

PM7_LUMO_Energy_ev 3.242

PM7_COSMO_Area_square_ang 147.1

PM7_COSMO_Volue_cubic_ang 138.91

PM7_Electron_Affinity_ev -3.242

PM7_Ionization_Energy_ev 4.854

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -0.806

PM7_Electronigativity_ev 0.806

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 0.08024160079051383

OPENEYE_Name pyridine-2-carboxylate

SMILES c1ccnc(c1)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccccn1

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

InChI_3D 1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/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;s2;d3;s5;d4s5;s6;d6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates DB11175_m1;DB11175_m2;DB11255_m2;DB11255_m3;DB11255_m4

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11175_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11175_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11175_m1.sdf

Formula	C₆H₄NO₂
MW	122.1
InChIKey	SIOXPEMLGUPBBT-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	-1.42
logP	0.7798
PSA	50.19
MR	31.1963
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.87162
PM7_Total_Energy_ev	-1568.89694
PM7_Electronic_Energy_ev	-6336.48183
PM7_Dipole_Debye	10.94554
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.854
PM7_LUMO_Energy_ev	3.242
PM7_COSMO_Area_square_ang	147.1
PM7_COSMO_Volue_cubic_ang	138.91
PM7_Electron_Affinity_ev	-3.242
PM7_Ionization_Energy_ev	4.854
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-0.806
PM7_Electronigativity_ev	0.806
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	0.08024160079051383
OPENEYE_Name	pyridine-2-carboxylate
SMILES	c1ccnc(c1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccccn1
InChI	1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1/fC6H4NO2/q-1
InChI_3D	1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/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;s2;d3;s5;d4s5;s6;d6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	DB11175_m1;DB11175_m2;DB11255_m2;DB11255_m3;DB11255_m4
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11175_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11175_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11175_m1.sdf