C9H17N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8T1A
FormulaC9H17N3O3S
IUPAC InChI Key
VEXPBSJEPXDTAQ-FSPLSTOPSA-N
IUPAC InChI
InChI=1S/C9H17N3O3S/c1-5(8(14)10-3)11-9(15)7(4-16)12-6(2)13/h5,7,16H,4H2,1-3H3,(H,10,14)(H,11,15)(H,12,13)/t5-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID1187925
Visibility Public
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Format

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X-Ray - Docking 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 Time4:14:11 (hh:mm:ss)

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