C31H80N3O13Si5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3G6M
FormulaC31H80N3O13Si5
IUPAC InChI Key
KDDAZPSNFZKGEU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C31H80N3O13Si5/c1-19-40-51(41-20-2,44-48(35-14,36-15)29-23-26-32(5,6)7)46-50(39-18,31-25-28-34(11,12)13)47-52(42-21-3,43-22-4)45-49(37-16,38-17)30-24-27-33(8,9)10/h19-31H2,1-18H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[O+8][Si+8]([O+8][Si@+8]([O+8][Si+8]([O+8][Si+8]([C+8][C+8][C+8][N+]([C+8])([C+8])[C+8])([O+8]C)[O+8]C)([O+8]CC)[O+8]CC)([C+8][C+8][C+8][N+8]([C+8])([CH+8])[C+8])[O+8]C)([O+8][Si@+8]([C+8][C+8][C+8][N+]([C+8])([C+8])[C+8])([O+8]C)OC)[O+8]CC
Number of atoms132
Net Charge3
Forcefieldmultiple
Molecule ID701625
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:16:01 (hh:mm:ss)

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