C20H15FN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QRQK
FormulaC20H15FN5O
IUPAC InChI Key
QRGUJJMEDJGLIJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19FN5O/c21-15-6-3-13(4-7-15)10-24-20(27)17-12-26-11-14(5-8-18(26)25-17)16-2-1-9-23-19(16)22/h1-8,11,16H,9-10,12H2,(H2,22,23)(H,24,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CNC(=O)C1=[N]=c2ccc(cn2C1)[C@@H]1C(=NCC=C1)N
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755053
ChEMBL ID 3354890
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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Current Processing StateCompleted
Total Processing Time3:46:24 (hh:mm:ss)

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