C18H19F3N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZGIU
FormulaC18H19F3N2S
IUPAC InChI Key
BCUDSADGAFNFMY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19F3N2S/c1-2-11-23(13-14-7-4-3-5-8-14)17(24)22-16-10-6-9-15(12-16)18(19,20)21/h3-10,12H,2,11,13H2,1H3,(H,22,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCN(/C(=N/c1cccc(c1)C(F)(F)F)/S)Cc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727219
ChEMBL ID 1493903
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:36:06 (hh:mm:ss)

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