C15H28N6O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1G0V
FormulaC15H28N6O4S
IUPAC InChI Key
KDDFDUKYMSGGRU-ATZCPNFKSA-N
IUPAC InChI
InChI=1S/C15H28N6O4S/c1-8(12(23)17-4)20-14(25)11(6-5-7-18-15(16)26)21-13(24)9(2)19-10(3)22/h8-9,11H,5-7H2,1-4H3,(H,17,23)(H,19,22)(H,20,25)(H,21,24)(H3,16,18,26)/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)CCCNC(=S)N)C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID1210757
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 (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 Time3 days, 16:19:51 (hh:mm:ss)

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