C21H20F3NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P6S6
FormulaC21H20F3NO4
IUPAC InChI Key
WBYRXLDHWAILJL-YVWKXTFCSA-N
IUPAC InChI
InChI=1S/C21H20F3NO4/c22-21(23,24)15-6-4-13(5-7-15)8-16-10-25-12-28-20(16)9-14-2-1-3-17(27)19(14)18(11-26)29-20/h1-7,12,16,18,26-27H,8-11H2/t16-,18-,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@]2(OC=NC[C@H]2Cc2ccc(cc2)C(F)(F)F)Cc2c1c(O)ccc2
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID354307
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 Time18:22:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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