C19H28O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XHHI
FormulaC19H28O4
IUPAC InChI Key
PHWBXICOWIYPAW-ACCUITESSA-N
IUPAC InChI
InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-14-23-18-15-16(10-12-17(18)20)11-13-19(21)22/h10-13,15,20H,2-9,14H2,1H3,(H,21,22)/b13-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCOc1cc(/C=C/C(=O)O)ccc1O
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID2051236
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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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 (ωB97X/6-31G*) DFT (ωB97X/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:

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

Current Processing StateCompleted
Total Processing Time0:18:17 (hh:mm:ss)

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Calculated Solvation Free Energy

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