C19H19FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1WDE
FormulaC19H19FN3O2
IUPAC InChI Key
IAMLTUWIASUKRQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20FN3O2/c20-14-5-6-19(21-11-14)23-9-7-22(8-10-23)12-17(24)16-13-25-18-4-2-1-3-15(16)18/h1-5,11,13,22H,6-10,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=CCC(=[N]=C1)N1CC[NH](CC1)CC(=O)c1coc2c1cccc2
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1748889
ChEMBL ID 2377612
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 Time2:51:24 (hh:mm:ss)

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