4-Chlorophenyl(S)-P-methyl-N-{4-[(trifluoromethyl)sulfanyl]phenylphosphonamidate | C14H12ClF3NO2PS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)94VV
FormulaC14H12ClF3NO2PS
IUPAC InChI Key
FPEFFNKLKIARSM-QFIPXVFZSA-N
IUPAC InChI
InChI=1S/C14H12ClF3NO2PS/c1-22(20,21-12-6-2-10(15)3-7-12)19-11-4-8-13(9-5-11)23-14(16,17)18/h2-9H,1H3,(H,19,20)/t22-/m0/s1
IUPAC Name
Common Name4-Chlorophenyl(S)-P-methyl-N-{4-[(trifluoromethyl)sulfanyl]phenylphosphonamidate
Canonical SMILES (Daylight)
FC(F)(F)Sc1ccc(N[P@@](=O)(Oc2ccc(cc2)Cl)C)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320330
ChemSpider ID10037162
ChEMBL ID 1305902
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) 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 Time16:46:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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