CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16884 (13184)

Formula C₆H₅NO₂

MW 123.11

InChIKey TWBYWOBDOCUKOW-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.7798

PSA 50.19

MR 31.1963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.63975

PM7_Total_Energy_ev -1581.04159

PM7_Electronic_Energy_ev -6605.67743

PM7_Dipole_Debye 1.47619

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 146.62

PM7_COSMO_Volue_cubic_ang 139.33

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -5.981

PM7_Electronigativity_ev 5.981

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 3.759180432955023

OPENEYE_Name isonicotinic acid

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)/f/h8H

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:1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)/rA:14nCCCCCCNOOHHHHH/rB:;d1;s2;s1d2;s5;s3d4;d6;s6;s1;s2;s3;s4;s9;/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;.866,-2,0;

Duplicates DB16884

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16884.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16884.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16884.sdf

Formula	C₆H₅NO₂
MW	123.11
InChIKey	TWBYWOBDOCUKOW-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.7798
PSA	50.19
MR	31.1963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.63975
PM7_Total_Energy_ev	-1581.04159
PM7_Electronic_Energy_ev	-6605.67743
PM7_Dipole_Debye	1.47619
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	146.62
PM7_COSMO_Volue_cubic_ang	139.33
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-5.981
PM7_Electronigativity_ev	5.981
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	3.759180432955023
OPENEYE_Name	isonicotinic acid
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)/f/h8H
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:1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)/rA:14nCCCCCCNOOHHHHH/rB:;d1;s2;s1d2;s5;s3d4;d6;s6;s1;s2;s3;s4;s9;/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;.866,-2,0;
Duplicates	DB16884
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16884.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16884.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16884.sdf