C15H23N5O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y22X
FormulaC15H23N5O4S
IUPAC InChI Key
YEVGSAUVXJVLMF-HOTUBEGUSA-N
IUPAC InChI
InChI=1S/C15H24N5O4S/c1-8(13(22)16-4)19-15(24)12(5-11-6-25-7-17-11)20-14(23)9(2)18-10(3)21/h7-9,12H,5-6H2,1-4H3,(H,16,22)(H,18,21)(H,19,24)(H,20,23)/t8-,9-,12+/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)CC1=[N]=CSC1)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1210603
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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Data

Current Processing StateCompleted
Total Processing Time2 days, 4:48:54 (hh:mm:ss)

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