C15H28O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X3VA
FormulaC15H28O7
IUPAC InChI Key
LJFWOCHHKHGDMI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H28O7/c1-14(2)15(16)22-13-12-21-11-10-20-9-8-19-7-6-18-5-4-17-3/h1,4-13H2,2-3H3
IUPAC Name
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOC(=O)C(=C)C
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID1748987
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 (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 Time1:00:24 (hh:mm:ss)

Calculated Solvation Free Energy

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