C13H16N4OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AR13
FormulaC13H16N4OS2
IUPAC InChI Key
OFDMZLZDWBILSI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16N4OS2/c1-2-3-4-11(18)16-12(19)17-13-15-9-7-8(14)5-6-10(9)20-13/h5-7H,2-4,14H2,1H3,(H2,16,17,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC(=O)NC(=S)NC1=[N]=[C]2=CC(=CC=C2S1)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371167
ChEMBL ID 1097962
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time2 days, 17:06:06 (hh:mm:ss)

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