CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15405_p0 (12442)

Formula C₁₁H₁₄FNO₃

MW 227.24

InChIKey QZZYPHBVOQMBAT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 4

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 -2.25

logP 1.6896

PSA 72.55

MR 56.8512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.03578

PM7_Total_Energy_ev -3077.68586

PM7_Electronic_Energy_ev -17292.28192

PM7_Dipole_Debye 3.99081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 255.57

PM7_COSMO_Volue_cubic_ang 269.91

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.335605484298983

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

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

Canonical_SMILES FCCOc1ccc(cc1)C[C@@H](C(=O)O)N

InChI 1/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,9,8,5,6,11,7,16,12,13,14,15/E:(1,2)(3,4)(14,15)/F:1,2,3,4,10,9,8,5,6,11,7,16,12,14,13,15/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCNOOOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s7s8;s11;d7;s7;s6s9;s10;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/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;-1.7321,4.0104,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates DB15405_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p0.sdf

Formula	C₁₁H₁₄FNO₃
MW	227.24
InChIKey	QZZYPHBVOQMBAT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	4
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	-2.25
logP	1.6896
PSA	72.55
MR	56.8512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.03578
PM7_Total_Energy_ev	-3077.68586
PM7_Electronic_Energy_ev	-17292.28192
PM7_Dipole_Debye	3.99081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	255.57
PM7_COSMO_Volue_cubic_ang	269.91
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.335605484298983
OPENEYE_Name	(2~{S})-2-amino-3-[4-(2-fluoroethoxy)phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)OCCF
Canonical_SMILES	FCCOc1ccc(cc1)C[C@@H](C(=O)O)N
InChI	1/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,9,8,5,6,11,7,16,12,13,14,15/E:(1,2)(3,4)(14,15)/F:1,2,3,4,10,9,8,5,6,11,7,16,12,14,13,15/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCNOOOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s7s8;s11;d7;s7;s6s9;s10;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/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;-1.7321,4.0104,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	DB15405_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p0.sdf