C17H29NO14 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)MKU4
FormulaC17H29NO14
IUPAC InChI Key
ZWJUGLBUMFWRAR-VZRGBQMZSA-N
IUPAC InChI
InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,15+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]([C@@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID34258
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:

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 Time0:10:30 (hh:mm:ss)

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