C20H20F6N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ATAM
FormulaC20H20F6N2
IUPAC InChI Key
KQMACMYDELVGSR-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C20H20F6N2/c1-27-17(14-5-3-2-4-6-14)18(7-8-18)28-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h2-6,9-11,17,27-28H,7-8,12H2,1H3/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C@@H](C1(CC1)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048771
ChEMBL ID 158212
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:48:44 (hh:mm:ss)

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