C24H18FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9N89
FormulaC24H18FN3O
IUPAC InChI Key
ZPBONRSNFHOFIT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H18FN3O/c25-21-12-6-4-10-18(21)15-28-24(29)20-16-27(14-17-8-2-1-3-9-17)22-13-7-5-11-19(22)23(20)26-28/h1-13,16H,14-15H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccccc1Cn1nc2c(c1=O)cn(c1c2cccc1)Cc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028316
ChEMBL ID 3360928
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:08:07 (hh:mm:ss)

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