6-Hydroxy-2H-pyran-3-carbaldehyde | C6H6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FJQV
FormulaC6H6O3
IUPAC InChI Key
JZUPMPDVUCXPPG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(8)9-4-5/h1-3,8H,4H2
IUPAC Name
Common Name6-Hydroxy-2H-pyran-3-carbaldehyde
Canonical SMILES (Daylight)
OC1=CC=C(CO1)C=O
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID42046
ChemSpider ID31118780
ChEMBL ID 2229527
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, 20:54:05 (hh:mm:ss)

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