C14H26N4O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QG2X
FormulaC14H26N4O6S
IUPAC InChI Key
TWZMGVHHJSFSNG-QXEWZRGKSA-N
IUPAC InChI
InChI=1S/C14H26N4O6S/c1-8(12(20)15-4)17-14(22)11(6-7-25(5,23)24)18-13(21)9(2)16-10(3)19/h8-9,11H,6-7H2,1-5H3,(H,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCS(=O)(=O)C)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1210408
Visibility Public
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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 (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 Time1 day, 7:33:08 (hh:mm:ss)

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