glutaral | C5H8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6PGS
FormulaC5H8O2
IUPAC InChI Key
SXRSQZLOMIGNAQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
IUPAC Name
Pentanedial
Common Nameglutaral
Canonical SMILES (Daylight)
O=CCCCC=O
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID714672
ChemSpider ID3365
ChEMBL ID 1235482
PDB hetId PTD
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:58:53 (hh:mm:ss)

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