Succinicacid | C4H6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q4BR
FormulaC4H6O4
IUPAC InChI Key
KDYFGRWQOYBRFD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
IUPAC Name
butanedioic acid
Common NameSuccinicacid
Canonical SMILES (Daylight)
OC(=O)CCC(=O)O
Number of atoms14
Net Charge0
Forcefieldmultiple
Molecule ID1937172
ChemSpider ID1078
ChEMBL ID 576
PDB hetId SIN
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 Time1:20:03 (hh:mm:ss)

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