CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05483 (5466)

Formula C₆H₅NO₂

MW 123.11

InChIKey SIOXPEMLGUPBBT-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 -2.13

logP 0.7798

PSA 50.19

MR 31.1963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.11318

PM7_Total_Energy_ev -1580.88737

PM7_Electronic_Energy_ev -6599.21118

PM7_Dipole_Debye 3.04538

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 148.08

PM7_COSMO_Volue_cubic_ang 139.71

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 9.638

PM7_Global_Hardness_ev 4.819

PM7_Global_Softness_ev 0.20751193193608633

PM7_Chemical_Potential_ev -5.947

PM7_Electronigativity_ev 5.947

PM7_Back_Donation_Energy_ev -1.20475

PM7_Electrophilicity_ev 3.6695174310022827

OPENEYE_Name pyridine-2-carboxylic acid

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)/f/h8H

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:1,2,3,4,5,6,7,9,8/rA:14nCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s1;s2;s3;s4;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;

Duplicates DB05483

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05483.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05483.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05483.sdf

Formula	C₆H₅NO₂
MW	123.11
InChIKey	SIOXPEMLGUPBBT-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	-2.13
logP	0.7798
PSA	50.19
MR	31.1963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.11318
PM7_Total_Energy_ev	-1580.88737
PM7_Electronic_Energy_ev	-6599.21118
PM7_Dipole_Debye	3.04538
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	148.08
PM7_COSMO_Volue_cubic_ang	139.71
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	9.638
PM7_Global_Hardness_ev	4.819
PM7_Global_Softness_ev	0.20751193193608633
PM7_Chemical_Potential_ev	-5.947
PM7_Electronigativity_ev	5.947
PM7_Back_Donation_Energy_ev	-1.20475
PM7_Electrophilicity_ev	3.6695174310022827
OPENEYE_Name	pyridine-2-carboxylic acid
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)/f/h8H
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:1,2,3,4,5,6,7,9,8/rA:14nCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s1;s2;s3;s4;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;
Duplicates	DB05483
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05483.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05483.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05483.sdf