C20H20ClFN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q9Y7
FormulaC20H20ClFN4O
IUPAC InChI Key
RAZJMBZQZOFYHI-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C20H20ClFN4O/c1-19(6-7-20(8-9-20)18(23)26-19)14-10-13(3-4-15(14)22)25-17(27)16-5-2-12(21)11-24-16/h2-5,10-11H,6-9H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=CC=[C](=[N]=C1)C(=O)Nc1ccc(c(c1)[C@]1(C)CCC2(C(=N1)N)CC2)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022789
ChEMBL ID 2403772
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time2:14:44 (hh:mm:ss)

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