CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03210 (3484)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey WXOHKMNWMKZMND-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

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 0.37

logP 1.8672

PSA 63.32

MR 47.1982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.783

PM7_Total_Energy_ev -2031.38513

PM7_Electronic_Energy_ev -10340.67914

PM7_Dipole_Debye 3.2342

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 204.89

PM7_COSMO_Volue_cubic_ang 206.42

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 1.9832849162011172

OPENEYE_Name 3-(4-aminophenyl)propanoic acid

SMILES c1cc(ccc1CCC(=O)O)N

Canonical_SMILES OC(=O)CCc1ccc(cc1)N

InChI 1/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)

AuxInfo 1/1/N:1,2,8,3,4,9,5,6,7,10,11,12/E:(1,2)(4,5)(11,12)/F:1,2,8,3,4,9,5,6,7,10,12,11/E:(1,2)(4,5)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;0,3.0104,0;-.866,-3.5,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.433,3.2604,0;.866,-4,0;

Duplicates DB03210

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03210.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03210.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03210.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	WXOHKMNWMKZMND-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
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	0.37
logP	1.8672
PSA	63.32
MR	47.1982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.783
PM7_Total_Energy_ev	-2031.38513
PM7_Electronic_Energy_ev	-10340.67914
PM7_Dipole_Debye	3.2342
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	204.89
PM7_COSMO_Volue_cubic_ang	206.42
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	1.9832849162011172
OPENEYE_Name	3-(4-aminophenyl)propanoic acid
SMILES	c1cc(ccc1CCC(=O)O)N
Canonical_SMILES	OC(=O)CCc1ccc(cc1)N
InChI	1/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
AuxInfo	1/1/N:1,2,8,3,4,9,5,6,7,10,11,12/E:(1,2)(4,5)(11,12)/F:1,2,8,3,4,9,5,6,7,10,12,11/E:(1,2)(4,5)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;0,3.0104,0;-.866,-3.5,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.433,3.2604,0;.866,-4,0;
Duplicates	DB03210
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03210.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03210.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03210.sdf