C19H33N5O7S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZUWC
FormulaC19H33N5O7S2
IUPAC InChI Key
MQQHDOTZVRLVMU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H34N5O7S2/c1-2-3-10-30-19(28)15-31-18(27)5-4-16(25)21-8-13-32-33-14-9-22-17(26)6-11-29-12-7-23-24-20/h20H,2-15H2,1H3,(H,21,25)(H,22,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC(=O)COC(=O)CCC(=O)NCC/[S]=[S]/CCNC(=O)CCOCCN=[N+]=[N-]
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID2051255
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 (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 Time0:20:06 (hh:mm:ss)

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