C15H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IXOR
FormulaC15H20N4O2S
IUPAC InChI Key
JUXQXUIKVZLMLU-NSHDSACASA-N
IUPAC InChI
InChI=1S/C15H20N4O2S/c1-3-19-9-11(7-14(19)20)8-18(2)10-13-16-15(17-21-13)12-5-4-6-22-12/h4-6,11H,3,7-10H2,1-2H3/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1C[C@@H](CC1=O)CN(CC1=[N]=[C](=NO1)c1cccs1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572464
ChEMBL ID 1307064
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:14:40 (hh:mm:ss)

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