C15H21N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JUP6
FormulaC15H21N5OS
IUPAC InChI Key
BKBLUMRHFSUZKV-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C15H21N5OS/c1-2-3-8-6-10(20-5-4-9(16)7-20)19-15-11(8)12(17)13(22-15)14(18)21/h6,9H,2-5,7,16-17H2,1H3,(H2,18,21)/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC1=CC(=[N]=[C]2=C1C(=C(S2)C(=O)N)N)N1CC[C@@H](C1)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713519
ChEMBL ID 579389
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:24:21 (hh:mm:ss)

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