C14H28N5O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G1CS
FormulaC14H28N5O4S
IUPAC InChI Key
RDNBGDPUSYEUKH-QXEWZRGKSA-N
IUPAC InChI
InChI=1S/C14H28N5O4S/c1-8(12(21)16-4)18-14(23)11(7-24-6-5-15)19-13(22)9(2)17-10(3)20/h8-9,11H,5-7H2,1-4,15H3,(H,16,21)(H,17,20)(H,18,23)(H,19,22)/t8-,9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCSC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms52
Net Charge1
Forcefieldmultiple
Molecule ID1210467
Visibility Public
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1H NMR Spectrum

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Fragment-Based Charges

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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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Current Processing StateCompleted
Total Processing Time2 days, 1:57:50 (hh:mm:ss)

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