4-Fluorobenzyl4-acetamidobenzoate | C16H14FNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N54Q
FormulaC16H14FNO3
IUPAC InChI Key
CBRQBACWFZYJST-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14FNO3/c1-11(19)18-15-8-4-13(5-9-15)16(20)21-10-12-2-6-14(17)7-3-12/h2-9H,10H2,1H3,(H,18,19)
IUPAC Name
(4-fluorophenyl)methyl 4-acetamidobenzoate
Common Name4-Fluorobenzyl4-acetamidobenzoate
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)C(=O)OCc1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326200
ChemSpider ID844794
ChEMBL ID 1490167
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) 1000 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, 17:08:55 (hh:mm:ss)

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