C18H17F6NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1DAJ
FormulaC18H17F6NO
IUPAC InChI Key
SKSSZZCUVRWMLJ-OQBVVFBKSA-N
IUPAC InChI
InChI=1S/C18H17F6NO/c1-15(2)12-4-5-16(15,3)14(26)13(12)25-11-7-9(17(19,20)21)6-10(8-11)18(22,23)24/h6-8,12H,4-5H2,1-3H3/b25-13-/t12-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1/C(=N\c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/[C@H]2C([C@]1(C)CC2)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741527
ChEMBL ID 1974817
Visibility Public
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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:58:47 (hh:mm:ss)

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