C18H19FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XHU4
FormulaC18H19FN4O2
IUPAC InChI Key
XDZOYJBCUJRCTG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19FN4O2/c1-3-23-17-14(11-22-23)16(15(10-21-17)18(24)25-4-2)20-9-12-5-7-13(19)8-6-12/h5-8,10-11,20H,3-4,9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1=[CH]=[N]=c2c(=C1NCc1ccc(cc1)F)cnn2CC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781073
ChEMBL ID 488292
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time3:07:57 (hh:mm:ss)

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