6,6-Dimethyl-13-thia-3-azatetracyclo[5.5.1.0~1,9~.0~3,7~]tridecan-2-one | C13H19NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BB41
FormulaC13H19NOS
IUPAC InChI Key
YNWINBYEJRPYBT-OASPWFOLSA-N
IUPAC InChI
InChI=1S/C13H19NOS/c1-11(2)6-7-14-10(15)12-5-3-4-9(12)8-13(11,14)16-12/h9H,3-8H2,1-2H3/t9-,12-,13-/m1/s1
IUPAC Name
Common Name6,6-Dimethyl-13-thia-3-azatetracyclo[5.5.1.0~1,9~.0~3,7~]tridecan-2-one
Canonical SMILES (Daylight)
O=C1N2CCC([C@]32S[C@]21CCC[C@@H]2C3)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335674
ChemSpider ID352396
ChEMBL ID 1979430
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time19:40:20 (hh:mm:ss)

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