4-Chloro-N-[(4-fluorobenzyl)carbamoyl]benzamide | C15H12ClFN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L5S0
FormulaC15H12ClFN2O2
IUPAC InChI Key
ZRVAULYAUDNADC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12ClFN2O2/c16-12-5-3-11(4-6-12)14(20)19-15(21)18-9-10-1-7-13(17)8-2-10/h1-8H,9H2,(H2,18,19,20,21)
IUPAC Name
4-chloro-N-[(4-fluorophenyl)methylcarbamoyl]benzamide
Common Name4-Chloro-N-[(4-fluorobenzyl)carbamoyl]benzamide
Canonical SMILES (Daylight)
O=C(NC(=O)c1ccc(cc1)Cl)NCc1ccc(cc1)F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248055
ChemSpider ID4959279
ChEMBL ID 1574783
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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, 11:34:22 (hh:mm:ss)

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