CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13244_p0 (10972)

Formula C₈H₉NO₂

MW 151.16

InChIKey QCTBMLYLENLHLA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.5438

PSA 63.32

MR 41.0747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.78511

PM7_Total_Energy_ev -1881.03541

PM7_Electronic_Energy_ev -9127.60797

PM7_Dipole_Debye 1.21189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 183.76

PM7_COSMO_Volue_cubic_ang 183.72

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -5.4085

PM7_Electronigativity_ev 5.4085

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 3.2549095638143988

OPENEYE_Name 4-(aminomethyl)benzoic acid

SMILES c1cc(ccc1C(=O)O)CN

Canonical_SMILES NCc1ccc(cc1)C(=O)O

InChI 1/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,9,10,11/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,9,11,10/E:(1,2)(3,4)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s11;/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;0,4.0104,0;-.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;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.433,4.2604,0;.866,-2,0;

Duplicates DB13244_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p0.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	QCTBMLYLENLHLA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.5438
PSA	63.32
MR	41.0747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.78511
PM7_Total_Energy_ev	-1881.03541
PM7_Electronic_Energy_ev	-9127.60797
PM7_Dipole_Debye	1.21189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	183.76
PM7_COSMO_Volue_cubic_ang	183.72
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-5.4085
PM7_Electronigativity_ev	5.4085
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	3.2549095638143988
OPENEYE_Name	4-(aminomethyl)benzoic acid
SMILES	c1cc(ccc1C(=O)O)CN
Canonical_SMILES	NCc1ccc(cc1)C(=O)O
InChI	1/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,9,10,11/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,9,11,10/E:(1,2)(3,4)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s11;/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;0,4.0104,0;-.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;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.433,4.2604,0;.866,-2,0;
Duplicates	DB13244_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p0.sdf