C32H58N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W15M
FormulaC32H58N2O7
IUPAC InChI Key
XILXSHYOSXRQRA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H58N2O7/c1-3-9-30(35)39-24-6-4-5-7-25-40-31(36)16-22-33-18-12-28(13-19-33)10-8-11-29-14-20-34(21-15-29)23-17-32(37)41-27-26-38-2/h28-29H,3-27H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC(=O)OCCCCCCOC(=O)CCN1CCC(CC1)CCCC1CCN(CC1)CCC(=O)OCCOC
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID358627
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:26 (hh:mm:ss)

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