C34H77NO15S2Si7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DOQ7
FormulaC34H77NO15S2Si7
IUPAC InChI Key
RSSDSZSHMPYBOQ-SAIUNTKASA-N
IUPAC InChI
InChI=1S/C34H77NO15S2Si7/c1-39-58(40-2,41-3)25-17-23-44-29-32(36)27-35(31-19-21-34(22-20-31)52-51-6)28-33(37)30-45-24-18-26-59(42-4,43-5)50-57(15,16)49-56(13,14)48-55(11,12)47-54(9,10)46-53(7,8)38/h19-22,32-33,36-38H,17-18,23-30H2,1-16H3/t32-,33+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSSc1ccc(cc1)N(C[C@H](COCCC[Si](OC)(OC)OC)O)C[C@@H](COCCC[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)(C)C)(C)C)(OC)OC)O
Number of atoms136
Net Charge0
Forcefieldmultiple
Molecule ID2051283
Visibility Public
Molecule Tags

Format

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:20:10 (hh:mm:ss)

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