C16H24N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_WAX
FormulaC16H24N2O6
IUPAC InChI Key
WTVRFLOKEVUUSM-AZLMHVIJSA-N
IUPAC InChI
InChI=1S/C16H24N2O6/c17-5-7-18-6-3-1-2-4-15-13(22)16(15)12(21)11(20)14(16,8-19)9-23-10-24-15/h2,4-7,11-13,19-22H,1,3,8-10,17H2/b4-2+,7-5+,18-6-/t11-,12-,13+,14-,15+,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N/C=C/N=CCC/C=C/[C@]12OCOC[C@]3([C@@]2([C@H]1O)[C@H](O)[C@H]3O)CO
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID18537
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:

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 Time15:51:07 (hh:mm:ss)

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