N-(2-Fluorobenzyl)-4-(methylsulfonyl)benzamide | C15H14FNO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AIY5
FormulaC15H14FNO3S
IUPAC InChI Key
GXFIVUPZTJVBSF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14FNO3S/c1-21(19,20)13-8-6-11(7-9-13)15(18)17-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3,(H,17,18)
IUPAC Name
N-[(2-fluorophenyl)methyl]-4-methylsulfonylbenzamide
Common NameN-(2-Fluorobenzyl)-4-(methylsulfonyl)benzamide
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)S(=O)(=O)C)NCc1ccccc1F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320384
ChemSpider ID1820441
ChEMBL ID 1307711
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 Time11:04:53 (hh:mm:ss)

ATB Pipeline Setting

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