C13H17N5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RC44
FormulaC13H17N5S
IUPAC InChI Key
BCHOWRVFPABNAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17N5S/c1-9-7-10(2)17-13(16-9)18-12(14)15-5-3-11-4-6-19-8-11/h4,6-8H,3,5H2,1-2H3,(H3,14,15,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N=C(N[C]1=[N]=C(C)C=[C](=[N]=1)C)NCCc1cscc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371214
ChEMBL ID 1099100
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:36:09 (hh:mm:ss)

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