C19H15F6N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GHY1
FormulaC19H15F6N3
IUPAC InChI Key
OAMOJAXBXJZAAO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H15F6N3/c20-18(21,22)12-8-11(9-13(10-12)19(23,24)25)16-27-15-6-3-7-26-17(15)28(16)14-4-1-2-5-14/h3,6-10,14H,1-2,4-5H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(c1cc(cc(c1)C(F)(F)F)C1=[N]=[C]2=CC=[CH]=[N]=C2N1C1CCCC1)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755179
ChEMBL ID 3358794
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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Current Processing StateCompleted
Total Processing Time2:41:51 (hh:mm:ss)

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