C16H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VTAB
FormulaC16H20N4O2S
IUPAC InChI Key
YLKFETVSZIKLIQ-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H20N4O2S/c1-11-3-5-13(6-4-11)14-17-16(19-18-14)23-12(2)15(21)20-7-9-22-10-8-20/h3-6,12,18H,7-10H2,1-2H3/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](C(=O)N1CCOCC1)S[C]1=NNC(=[N]=1)c1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719578
ChEMBL ID 1333243
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:32:21 (hh:mm:ss)

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