CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02054 (2309)

Formula C₇H₇NO₂

MW 137.14

InChIKey XFDUHJPVQKIXHO-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 1.5482

PSA 63.32

MR 37.8057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.79757

PM7_Total_Energy_ev -1731.29957

PM7_Electronic_Energy_ev -7854.392

PM7_Dipole_Debye 2.87687

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 164.74

PM7_COSMO_Volue_cubic_ang 159.53

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.6887737416315396

OPENEYE_Name 3-aminobenzoic acid

SMILES c1cc(cc(c1)N)C(=O)O

Canonical_SMILES Nc1cccc(c1)C(=O)O

InChI 1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;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;-.433,3.2604,0;.433,3.2604,0;3.0322,.2444,0;

Duplicates DB02054

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02054.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02054.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02054.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	XFDUHJPVQKIXHO-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	1.5482
PSA	63.32
MR	37.8057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.79757
PM7_Total_Energy_ev	-1731.29957
PM7_Electronic_Energy_ev	-7854.392
PM7_Dipole_Debye	2.87687
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	164.74
PM7_COSMO_Volue_cubic_ang	159.53
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.6887737416315396
OPENEYE_Name	3-aminobenzoic acid
SMILES	c1cc(cc(c1)N)C(=O)O
Canonical_SMILES	Nc1cccc(c1)C(=O)O
InChI	1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;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;-.433,3.2604,0;.433,3.2604,0;3.0322,.2444,0;
Duplicates	DB02054
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02054.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02054.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02054.sdf