C19H16FN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HTE4
FormulaC19H16FN4O
IUPAC InChI Key
NMCWHTHTYJQSPJ-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C19H17FN4O/c1-2-25-16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-24(18)19/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)[C@@H]1C=C(Nc2n1ncn2)c1ccc(cc1)F
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1575455
ChEMBL ID 1374550
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:28:22 (hh:mm:ss)

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