2,2',2'',3,3',3''-Hexahydro-5,5':7',5''-terthieno[3,4-b][1,4]dioxine | C18H14O6S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HKSB
FormulaC18H14O6S3
IUPAC InChI Key
COCUOJAVMXJRLC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14O6S3/c1-3-21-11-9(19-1)7-25-15(11)17-13-14(24-6-5-23-13)18(27-17)16-12-10(8-26-16)20-2-4-22-12/h7-8H,1-6H2
IUPAC Name
Common Name2,2',2'',3,3',3''-Hexahydro-5,5':7',5''-terthieno[3,4-b][1,4]dioxine
Canonical SMILES (Daylight)
C1COc2c(O1)c(sc2c1scc2c1OCCO2)c1scc2c1OCCO2
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID28508
ChemSpider ID25940129
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7 days, 19:01:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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