C24H35ClF3NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J2U9
FormulaC24H35ClF3NO4
IUPAC InChI Key
YDDRHMJENIFDLF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H35ClF3NO4/c25-20-16-19(24(26,27)28)17-21(18-20)29-23(32)33-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(30)31/h16-18H,1-15H2,(H,29,32)(H,30,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCCCCCCCCCCCCCCOC(=O)Nc1cc(Cl)cc(c1)C(F)(F)F
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID369798
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:04 (hh:mm:ss)

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