C16H20F3NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R5WF
FormulaC16H20F3NO3
IUPAC InChI Key
WUBQAMJWWIKNOF-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H20F3NO3/c1-20-7-5-13(6-8-20)23-15(22)14(10-21)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,13-14,21H,5-8,10H2,1H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H](c1cccc(c1)C(F)(F)F)C(=O)OC1CCN(CC1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748869
ChEMBL ID 2377268
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 Time1:14:34 (hh:mm:ss)

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