CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04436_p0 (4747)

Formula C₉H₁₀FNO₃

MW 199.18

InChIKey VIIAUOZUUGXERI-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.88

logP 1.186

PSA 83.55

MR 47.4822

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.08861

PM7_Total_Energy_ev -2778.33939

PM7_Electronic_Energy_ev -14399.10343

PM7_Dipole_Debye 4.01558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 213.89

PM7_COSMO_Volue_cubic_ang 228.73

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.7698776986423326

OPENEYE_Name (2~{S})-2-amino-3-(3-fluoro-4-hydroxy-phenyl)propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)N)F)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)F)O)N

InChI 1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,6,9,5,7,14,10,12,11,13/E:(13,14)/F:1,2,3,8,4,6,9,5,7,14,10,12,13,11/rA:24cCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s7;s6;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;2.5956,-2.2371,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-2.1673,1.7489,0;2.345,-2.6697,0;

Duplicates DB04436_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04436_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04436_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04436_p0.sdf

Formula	C₉H₁₀FNO₃
MW	199.18
InChIKey	VIIAUOZUUGXERI-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.88
logP	1.186
PSA	83.55
MR	47.4822
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.08861
PM7_Total_Energy_ev	-2778.33939
PM7_Electronic_Energy_ev	-14399.10343
PM7_Dipole_Debye	4.01558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	213.89
PM7_COSMO_Volue_cubic_ang	228.73
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.7698776986423326
OPENEYE_Name	(2~{S})-2-amino-3-(3-fluoro-4-hydroxy-phenyl)propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)F)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)F)O)N
InChI	1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,6,9,5,7,14,10,12,11,13/E:(13,14)/F:1,2,3,8,4,6,9,5,7,14,10,12,13,11/rA:24cCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s7;s6;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;2.5956,-2.2371,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-2.1673,1.7489,0;2.345,-2.6697,0;
Duplicates	DB04436_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04436_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04436_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04436_p0.sdf