C13H28N2O5Si | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MDHN
FormulaC13H28N2O5Si
IUPAC InChI Key
FGFUVPUDIBSENG-USWKIDKHSA-N
IUPAC InChI
InChI=1S/C13H28N2O5Si/c1-2-3-4-5-7(6-8(16)17)19-12-11(18)9(14)10(15)13(21)20-12/h7,9-13,18H,2-6,14-15H2,1,21H3,(H,16,17)/t7-,9-,10+,11+,12+,13+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@H](O[C@@H]1O[C@H]([SiH3])[C@@H]([C@@H]([C@H]1O)N)N)CC(=O)O
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID613266
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:29:05 (hh:mm:ss)

Other conformers for this molecule (1-4 of 4)

Similar compounds (1-4 of 4)

Molid  Formula  Iupac  Atoms  Charge  Curation 
613128 C13H28N2O5Si - 49 0 ATB
613104 C13H28N2O5Si - 49 0 ATB
613129 C13H28N2O5Si - 49 0 ATB
613127 C13H28N2O5Si - 49 0 ATB
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