C19H18F2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BY6S
FormulaC19H18F2O
IUPAC InChI Key
JETKDBIGPHPOQN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18F2O/c1-2-3-9-18(22)19(20,21)17-12-10-16(11-13-17)14-15-7-5-4-6-8-15/h2,4-8,10-13H,1,3,9,14H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCCC(=O)C(c1ccc(cc1)Cc1ccccc1)(F)F
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164130
ChEMBL ID 289619
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 Time2:28:24 (hh:mm:ss)

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