C18H19FN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KXRS
FormulaC18H19FN2O2
IUPAC InChI Key
XENQQARONLREOS-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H19FN2O2/c1-23-17-5-3-2-4-15(17)16-12-20-10-11-21(16)18(22)13-6-8-14(19)9-7-13/h2-9,16,20H,10-12H2,1H3/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1[C@@H]1CNCCN1C(=O)c1ccc(cc1)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633436
ChEMBL ID 3448538
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 Time1:18:37 (hh:mm:ss)

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