C18H18F4N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A8OS
FormulaC18H18F4N2O
IUPAC InChI Key
LYZMJTKNLHYBPK-ONEGZZNKSA-N
IUPAC InChI
InChI=1S/C18H18F4N2O/c19-13-5-6-15-14(11-13)16(25)12-17(18(20,21)22)24(15)10-4-3-9-23-7-1-2-8-23/h3-6,11-12H,1-2,7-10H2/b4-3+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc2c(c1)c(=O)cc(n2C/C=C/CN1CCCC1)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748958
ChEMBL ID 2382222
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 Time2:28:01 (hh:mm:ss)

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