C5H6O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3HG
FormulaC5H6O5
IUPAC InChI Key
ZQHYXNSQOIDNTL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
IUPAC Name
3-hydroxypentanedioate
Common Name
Canonical SMILES (Daylight)
OC(CC(=O)[O-])CC(=O)[O-]
Number of atoms16
Net Charge-2
Forcefieldmultiple
Molecule ID13554
ChEMBL ID 556937
PDB hetId 3HG
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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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 Time4 days, 21:07:27 (hh:mm:ss)

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