CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15296_p0 (12367)

Formula C₁₀H₁₂FNO₃

MW 213.21

InChIKey GEBHVOHKNWLITQ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP 1.6471

PSA 72.55

MR 52.0442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.28125

PM7_Total_Energy_ev -2927.7839

PM7_Electronic_Energy_ev -15729.60677

PM7_Dipole_Debye 2.27739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 235.59

PM7_COSMO_Volue_cubic_ang 250.24

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.5508953264339977

OPENEYE_Name (2~{R})-2-amino-3-[4-(fluoromethoxy)phenyl]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)OCF

Canonical_SMILES FCOc1ccc(cc1)C[C@H](C(=O)O)N

InChI 1/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,7,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,8,9,5,6,10,7,15,11,13,12,14/E:(1,2)(3,4)/rA:27cCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8;s10;d7;s7;s6s9;s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates DB15296_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p0.sdf

Formula	C₁₀H₁₂FNO₃
MW	213.21
InChIKey	GEBHVOHKNWLITQ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	1.6471
PSA	72.55
MR	52.0442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.28125
PM7_Total_Energy_ev	-2927.7839
PM7_Electronic_Energy_ev	-15729.60677
PM7_Dipole_Debye	2.27739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	235.59
PM7_COSMO_Volue_cubic_ang	250.24
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.5508953264339977
OPENEYE_Name	(2~{R})-2-amino-3-[4-(fluoromethoxy)phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)OCF
Canonical_SMILES	FCOc1ccc(cc1)C[C@H](C(=O)O)N
InChI	1/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,7,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,8,9,5,6,10,7,15,11,13,12,14/E:(1,2)(3,4)/rA:27cCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8;s10;d7;s7;s6s9;s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	DB15296_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p0.sdf