C11H13N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0AE9
FormulaC11H13N5OS
IUPAC InChI Key
JNYZYYAAMCHYHH-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C11H13N5OS/c1-6-9-10(7-3-12-16(2)4-7)18-5-8(17)13-11(9)15-14-6/h3-4,10H,5H2,1-2H3,(H2,13,14,15,17)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CS[C@@H](c2c(N1)[nH]nc2C)c1cnn(c1)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID197349
ChEMBL ID 3444018
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 Time34 days, 22:59:59 (hh:mm:ss)

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