CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04166 (4470)

Formula C₇H₇NO₂

MW 137.14

InChIKey RWZYAGGXGHYGMB-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 0.53

logP 1.5482

PSA 63.32

MR 37.8057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.30047

PM7_Total_Energy_ev -1731.47814

PM7_Electronic_Energy_ev -7989.21915

PM7_Dipole_Debye 1.50331

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 161.17

PM7_COSMO_Volue_cubic_ang 157.26

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.6254201212121213

OPENEYE_Name 2-aminobenzoic acid

SMILES c1ccc(c(c1)C(=O)O)N

Canonical_SMILES OC(=O)c1ccccc1N

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

InChI_3D 1S/C7H7NO2/c8-6-4-2-1-3-5(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;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;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;-.433,3.2604,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates DB04166

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04166.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04166.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04166.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	RWZYAGGXGHYGMB-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	0.53
logP	1.5482
PSA	63.32
MR	37.8057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.30047
PM7_Total_Energy_ev	-1731.47814
PM7_Electronic_Energy_ev	-7989.21915
PM7_Dipole_Debye	1.50331
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	161.17
PM7_COSMO_Volue_cubic_ang	157.26
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.6254201212121213
OPENEYE_Name	2-aminobenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N
Canonical_SMILES	OC(=O)c1ccccc1N
InChI	1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H7NO2/c8-6-4-2-1-3-5(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;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;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;-.433,3.2604,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	DB04166
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04166.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04166.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04166.sdf