C16H20F3NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3UFV
FormulaC16H20F3NO2
IUPAC InChI Key
MESFDHRXUGRMPO-GJZGRUSLSA-N
IUPAC InChI
InChI=1S/C16H20F3NO2/c17-16(18,19)13-4-1-3-12(9-13)10-20-7-6-15(14(21)11-20)5-2-8-22-15/h1,3-4,9,14,21H,2,5-8,10-11H2/t14-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1CN(CC[C@]21CCCO2)Cc1cccc(c1)C(F)(F)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633523
ChEMBL ID 3449164
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 Time2:26:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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