C22H14ClFN5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KAB6
FormulaC22H14ClFN5O2
IUPAC InChI Key
PYHDRWTZBYZHLY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H16ClFN5O2/c23-18-7-5-15(28-21(30)13-1-3-14(24)4-2-13)11-17(18)22(31)29-16-6-8-19(27-12-16)20-25-9-10-26-20/h1-12,16H,(H,25,26)(H,28,30)(H,29,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)N[C@H]1C=CC(=[N]=C1)c1ncc[nH]1)Cl
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1960666
ChEMBL ID 3393894
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:04:48 (hh:mm:ss)

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