C19H19FN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SLOK
FormulaC19H19FN2O2
IUPAC InChI Key
LPRHGPHNJHYXFG-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C19H19FN2O2/c1-11-8-13(9-12(2)18(11)24-3)17(23)19-21-10-16(22-19)14-6-4-5-7-15(14)20/h4-10,17,21,23H,1-3H3/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(C)cc(cc1C)[C@@H](C1=[N]=[C](=CN1)c1ccccc1F)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741538
ChEMBL ID 1975252
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:16:05 (hh:mm:ss)

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