C30H54O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A16U
FormulaC30H54O13
IUPAC InChI Key
KWXSGGVLINPAKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H54O13/c1-5-34-26-27-24-28(41-21-18-38-15-12-35-9-6-31-2)30(43-23-20-40-17-14-37-11-8-33-4)29(25-27)42-22-19-39-16-13-36-10-7-32-3/h24-25H,5-23,26H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOCc1cc(OCCOCCOCCOC)c(c(c1)OCCOCCOCCOC)OCCOCCOCCOC
Number of atoms97
Net Charge0
Forcefieldmultiple
Molecule ID371155
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) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:10 (hh:mm:ss)

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