C20H19FN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H6R7
FormulaC20H19FN4O
IUPAC InChI Key
WLIAKLNGIGCABX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19FN4O/c21-16-7-4-8-17(11-16)22-20(26)23-19-12-18(15-9-10-15)24-25(19)13-14-5-2-1-3-6-14/h1-8,11-12,15H,9-10,13H2,(H2,22,23,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(nn1Cc1ccccc1)C1CC1)Nc1cccc(c1)F
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID1887045
ChEMBL ID 2409128
Visibility Public
Molecule Tags

Format

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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 Time1:34:04 (hh:mm:ss)

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