CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00627 (688)

Formula C₆H₅NO₂

MW 123.11

InChIKey PVNIIMVLHYAWGP-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 -1.73

logP 0.7798

PSA 50.19

MR 31.1963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.55956

PM7_Total_Energy_ev -1581.12448

PM7_Electronic_Energy_ev -6602.09869

PM7_Dipole_Debye 1.10841

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.828

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 147.26

PM7_COSMO_Volue_cubic_ang 140.24

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 10.828

PM7_Energy_Gap_ev 9.697

PM7_Global_Hardness_ev 4.8485

PM7_Global_Softness_ev 0.20624935547076415

PM7_Chemical_Potential_ev -5.9795

PM7_Electronigativity_ev 5.9795

PM7_Back_Donation_Energy_ev -1.212125

PM7_Electrophilicity_ev 3.687163065896669

OPENEYE_Name nicotinic acid

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)/f/h8H

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:1,2,3,4,5,6,7,9,8/rA:14nCCCCCCNOOHHHHH/rB:d1;s1;;s2d4;s5;d3s4;d6;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;

Duplicates DB00627

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00627.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00627.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00627.sdf

Formula	C₆H₅NO₂
MW	123.11
InChIKey	PVNIIMVLHYAWGP-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	-1.73
logP	0.7798
PSA	50.19
MR	31.1963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.55956
PM7_Total_Energy_ev	-1581.12448
PM7_Electronic_Energy_ev	-6602.09869
PM7_Dipole_Debye	1.10841
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.828
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	147.26
PM7_COSMO_Volue_cubic_ang	140.24
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	10.828
PM7_Energy_Gap_ev	9.697
PM7_Global_Hardness_ev	4.8485
PM7_Global_Softness_ev	0.20624935547076415
PM7_Chemical_Potential_ev	-5.9795
PM7_Electronigativity_ev	5.9795
PM7_Back_Donation_Energy_ev	-1.212125
PM7_Electrophilicity_ev	3.687163065896669
OPENEYE_Name	nicotinic acid
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)/f/h8H
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:1,2,3,4,5,6,7,9,8/rA:14nCCCCCCNOOHHHHH/rB:d1;s1;;s2d4;s5;d3s4;d6;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	DB00627
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00627.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00627.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00627.sdf