(5S)-5-Hydroxydecanoicacid | C10H20O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WGTT
FormulaC10H20O3
IUPAC InChI Key
LMHJFKYQYDSOQO-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
IUPAC Name
(5S)-5-hydroxydecanoic acid
Common Name(5S)-5-Hydroxydecanoicacid
Canonical SMILES (Daylight)
CCCCC[C@@H](CCCC(=O)O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249293
ChemSpider ID5036413
ChEMBL ID 1373782
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:09:58 (hh:mm:ss)

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