C21H24F2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MFKA
FormulaC21H24F2
IUPAC InChI Key
VULXHDGYVHCLLN-WKILWMFISA-N
IUPAC InChI
InChI=1S/C21H24F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8-16H,2-7H2,1H3/t15-,16-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(c(c1)F)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1670309
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:11:58 (hh:mm:ss)

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