C21H17F3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YKSI
FormulaC21H17F3
IUPAC InChI Key
MNDRQVSIWFDBFZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-18(20(23)12-16)17-9-11-19(22)21(24)13-17/h4-13H,2-3H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1ccc(cc1)c1ccc(c(c1)F)c1ccc(c(c1)F)F
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1633542
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:

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 Time2:21:39 (hh:mm:ss)

Calculated Solvation Free Energy

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