C13H19N5OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0O6U
FormulaC13H19N5OS2
IUPAC InChI Key
IEBKXZANVMUZDX-DJBFQZMMSA-N
IUPAC InChI
InChI=1S/C13H21N5OS2/c1-3-15-9(14)8-10-17(12(15)20)6-5-7-18(10)13(21)16(4-2)11(8)19/h8-10H,3-7,14H2,1-2H3/t8-,9?,10+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1C(=S)N2[C@@H]3[C@@H](C1=O)[C@H](N)N(CC)C(=S)N3CCC2
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164075
ChEMBL ID 39177
Visibility Public
Molecule Tags

Format

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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 Time1:38:06 (hh:mm:ss)

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