Spiro[1,3-dithiolane-2,9'-tricyclo[4.3.0.0~3,8~]nonan]-2'-ylacetate | C13H18O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HTTP
FormulaC13H18O2S2
IUPAC InChI Key
DREXMYSQNWWJKF-LVEVGFFFSA-N
IUPAC InChI
InChI=1S/C13H18O2S2/c1-7(14)15-12-9-3-2-8-6-10(9)13(11(8)12)16-4-5-17-13/h8-12H,2-6H2,1H3/t8-,9+,10-,11+,12+/m1/s1
IUPAC Name
Common NameSpiro[1,3-dithiolane-2,9'-tricyclo[4.3.0.0~3,8~]nonan]-2'-ylacetate
Canonical SMILES (Daylight)
CC(=O)O[C@H]1[C@H]2CC[C@H]3[C@@H]1C1([C@@H]2C3)SCCS1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335330
ChemSpider ID337382
ChEMBL ID 1970321
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time21:26:23 (hh:mm:ss)

ATB Pipeline Setting

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