(2S)-1,4-Dioxan-2-ylmethanol | C5H10O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8Z5I
FormulaC5H10O3
IUPAC InChI Key
CMEPUAROFJSGJN-YFKPBYRVSA-N
IUPAC InChI
InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2/t5-/m0/s1
IUPAC Name
Common Name(2S)-1,4-Dioxan-2-ylmethanol
Canonical SMILES (Daylight)
OC[C@H]1COCCO1
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID40434
ChemSpider ID23291239
ChEMBL ID 232500
Visibility Public
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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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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 Time15 days, 12:00:56 (hh:mm:ss)

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