(2R)-N-(2-Fluorophenyl)-2-methoxy-2-phenylacetamide | C15H14FNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YEE8
FormulaC15H14FNO2
IUPAC InChI Key
BABMKLKVPBCNIL-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C15H14FNO2/c1-19-14(11-7-3-2-4-8-11)15(18)17-13-10-6-5-9-12(13)16/h2-10,14H,1H3,(H,17,18)/t14-/m1/s1
IUPAC Name
(2R)-N-(2-fluorophenyl)-2-methoxy-2-phenylacetamide
Common Name(2R)-N-(2-Fluorophenyl)-2-methoxy-2-phenylacetamide
Canonical SMILES (Daylight)
CO[C@@H](C(=O)Nc1ccccc1F)c1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247986
ChemSpider ID770083
ChEMBL ID 1572035
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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 Time2 days, 16:28:23 (hh:mm:ss)

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