C15H21N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K2ZC
FormulaC15H21N5OS
IUPAC InChI Key
FJOQBKVRZTUNQT-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C15H21N5OS/c1-11(2)16-13(21)12-6-5-9-20(10-12)15-18-17-14(22-15)19-7-3-4-8-19/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,16,21)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(NC(=O)[C@@H]1CCCN(C1)c1nnc(s1)n1cccc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727298
ChEMBL ID 1495660
Visibility Public
Molecule Tags

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 Time21:48:00 (hh:mm:ss)

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