CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15405_p7 (12443)

Formula C₁₁H₁₄FNO₃

MW 227.24

InChIKey QZZYPHBVOQMBAT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP 0.2725

PSA 74.17

MR 58.1089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.65722

PM7_Total_Energy_ev -3076.81325

PM7_Electronic_Energy_ev -17112.18878

PM7_Dipole_Debye 10.97468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 255.54

PM7_COSMO_Volue_cubic_ang 267.53

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.8462044776119404

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-(2-fluoroethoxy)phenyl]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])OCCF

Canonical_SMILES FCCOc1ccc(cc1)C[C@@H](C(=O)O)[NH3+]

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/h13H

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)/p+1/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:m/E:m/rA:30cCCCCCCCCCCCN+OO-OFHHHHHHHHHHHHHH/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;s12;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB15405_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p7.sdf

Formula	C₁₁H₁₄FNO₃
MW	227.24
InChIKey	QZZYPHBVOQMBAT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	0.2725
PSA	74.17
MR	58.1089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.65722
PM7_Total_Energy_ev	-3076.81325
PM7_Electronic_Energy_ev	-17112.18878
PM7_Dipole_Debye	10.97468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	255.54
PM7_COSMO_Volue_cubic_ang	267.53
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.8462044776119404
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(2-fluoroethoxy)phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])OCCF
Canonical_SMILES	FCCOc1ccc(cc1)C[C@@H](C(=O)O)[NH3+]
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/h13H
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)/p+1/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:m/E:m/rA:30cCCCCCCCCCCCN+OO-OFHHHHHHHHHHHHHH/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;s12;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB15405_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15405_p7.sdf