C19H16ClF3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FYSS
FormulaC19H16ClF3O4
IUPAC InChI Key
CNYYVFRUIRFAAP-FNORWQNLSA-N
IUPAC InChI
InChI=1S/C19H16ClF3O4/c1-25-16-9-12(10-17(26-2)18(16)27-3)15(24)7-5-11-4-6-14(20)13(8-11)19(21,22)23/h4-10H,1-3H3/b7-5+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(cc(c1OC)OC)C(=O)/C=C/c1ccc(c(c1)C(F)(F)F)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748887
ChEMBL ID 2377594
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:54:06 (hh:mm:ss)

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