(2S)-2-Propyloctanoicacid | C11H22O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YHZR
FormulaC11H22O2
IUPAC InChI Key
YCYMCMYLORLIJX-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m0/s1
IUPAC Name
(2S)-2-propyloctanoic acid
Common Name(2S)-2-Propyloctanoicacid
Canonical SMILES (Daylight)
CCCCCC[C@@H](C(=O)O)CCC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338100
ChemSpider ID7991212
ChEMBL ID 2107727
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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Topology History

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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time12:10:14 (hh:mm:ss)

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ATB Pipeline Setting

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