C17H16F3N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7CWC
FormulaC17H16F3N5O2
IUPAC InChI Key
MQMUHKSJKKIYAY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16F3N5O2/c1-2-27-13(26)8-25-10-24-14-15(22-9-23-16(14)25)21-7-11-4-3-5-12(6-11)17(18,19)20/h3-6,9-10,21H,2,7-8H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)CN1C=[N]=[C]2=[C](=[N]=[CH]=[N]=C12)NCc1cccc(c1)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755074
ChEMBL ID 3355821
Visibility Public
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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 Time2:58:24 (hh:mm:ss)

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