CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02362 (2626)

Formula C₇H₇NO₂

MW 137.14

InChIKey ALYNCZNDIQEVRV-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 -66.8859

PM7_Total_Energy_ev -1731.43548

PM7_Electronic_Energy_ev -7820.74947

PM7_Dipole_Debye 4.44719

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 165.1

PM7_COSMO_Volue_cubic_ang 160.55

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.470025569502557

OPENEYE_Name 4-aminobenzoic acid

SMILES c1cc(ccc1C(=O)O)N

Canonical_SMILES OC(=O)c1ccc(cc1)N

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/F:1,2,3,4,5,6,7,8,10,9/E:(1,2)(3,4)/rA:17nCCCCCCCNOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.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;-.433,3.2604,0;.433,3.2604,0;.866,-2,0;

Duplicates DB02362

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02362.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02362.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02362.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	ALYNCZNDIQEVRV-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	-66.8859
PM7_Total_Energy_ev	-1731.43548
PM7_Electronic_Energy_ev	-7820.74947
PM7_Dipole_Debye	4.44719
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	165.1
PM7_COSMO_Volue_cubic_ang	160.55
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.470025569502557
OPENEYE_Name	4-aminobenzoic acid
SMILES	c1cc(ccc1C(=O)O)N
Canonical_SMILES	OC(=O)c1ccc(cc1)N
InChI	1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/F:1,2,3,4,5,6,7,8,10,9/E:(1,2)(3,4)/rA:17nCCCCCCCNOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.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;-.433,3.2604,0;.433,3.2604,0;.866,-2,0;
Duplicates	DB02362
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02362.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02362.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02362.sdf