(9R,11S)-11-(2-Thienyl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene | C15H12F3NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CKH1
FormulaC15H12F3NO2S
IUPAC InChI Key
YEJVABOLZHNQJU-YPMHNXCESA-N
IUPAC InChI
InChI=1S/C15H12F3NO2S/c16-15(17,18)20-10-3-4-12-9(6-10)7-11-8-13(19(12)21-11)14-2-1-5-22-14/h1-6,11,13H,7-8H2/t11-,13+/m1/s1
IUPAC Name
Common Name(9R,11S)-11-(2-Thienyl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene
Canonical SMILES (Daylight)
FC(Oc1ccc2c(c1)C[C@H]1ON2[C@@H](C1)c1cccs1)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299050
ChemSpider ID58113293
ChEMBL ID 3330189
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 13:26:03 (hh:mm:ss)

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