C17H23N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LNVH
FormulaC17H23N5OS
IUPAC InChI Key
IENXLHLQHPTKBY-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C17H23N5OS/c23-17(19-9-7-15-5-3-11-24-15)13-18-12-14-4-2-10-22(14)16-6-1-8-20-21-16/h1,3,5-6,8,11,14,18H,2,4,7,9-10,12-13H2,(H,19,23)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NCCc1cccs1)CNC[C@@H]1CCCN1[C]1=CC=[CH]=[N]=[N]=1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031177
ChEMBL ID 3458245
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:15:40 (hh:mm:ss)

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