C19H19FN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X40L
FormulaC19H19FN4
IUPAC InChI Key
YFLZBIZXAVYMGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19FN4/c20-15-9-7-14(8-10-15)13-21-18-16-5-1-2-6-17(16)22-19(23-18)24-11-3-4-12-24/h1-2,5-10,21H,3-4,11-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CNC1=[N]=[C](=[N]=[C]2=CC=CC=C12)N1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755125
ChEMBL ID 3357259
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 Time2:50:27 (hh:mm:ss)

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