C20H13FN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5VG6
FormulaC20H13FN4O
IUPAC InChI Key
VUTMXPKKLWRPIA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15FN4O/c1-13(26)24-18-9-16(15-3-2-8-22-10-15)12-25-19(11-23-20(18)25)14-4-6-17(21)7-5-14/h2-12H,1H3,(H,24,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)Nc1cc(cn2c1ncc2c1ccc(cc1)F)c1cccnc1
Number of atoms39
Net Charge-2
Forcefieldmultiple
Molecule ID1273201
ChEMBL ID 1983374
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 Time2:42:27 (hh:mm:ss)

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