3-[2-Fluoro-6-(2-fluorophenoxy)phenoxy]azetidine | C15H13F2NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HTA9
FormulaC15H13F2NO2
IUPAC InChI Key
VBNJXEPLSRKHGO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13F2NO2/c16-11-4-1-2-6-13(11)20-14-7-3-5-12(17)15(14)19-10-8-18-9-10/h1-7,10,18H,8-9H2
IUPAC Name
Common Name3-[2-Fluoro-6-(2-fluorophenoxy)phenoxy]azetidine
Canonical SMILES (Daylight)
Fc1cccc(c1OC1CNC1)Oc1ccccc1F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249579
ChemSpider ID26377644
ChEMBL ID 1645598
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:29:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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