C22H19FN4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZZP
FormulaC22H19FN4O4S
IUPAC InChI Key
JXVYGIONOIDNQW-BUVRLJJBSA-N
IUPAC InChI
InChI=1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-11,13,27H,12H2,1-2H3/b24-15+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC(=C/C(=NC2=[N]=c3ccccc3=[N]=C2NS(=O)(=O)c2ccc(cc2)F)/C1)OC
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID13852
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 Time0:19:16 (hh:mm:ss)

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