C16H17F3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZMU4
FormulaC16H17F3N2O2
IUPAC InChI Key
LICPIXRGSLPNTI-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C16H17F3N2O2/c1-21-12-7-6-9(23-2)8-10(12)14-11(4-3-5-13(14)21)20-15(22)16(17,18)19/h6-8,11H,3-5H2,1-2H3,(H,20,22)/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c1[C@@H](CCCc1n2C)NC(=O)C(F)(F)F
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164113
ChEMBL ID 288225
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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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) 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 Time5:08:05 (hh:mm:ss)

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