C16H23N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SSF1
FormulaC16H23N5O2S
IUPAC InChI Key
WEOOZTFHGZIDNF-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C16H23N5O2S/c1-12-15-9-14(10-17-16(15)19(2)18-12)24(22,23)21-8-4-7-20-6-3-5-13(20)11-21/h9-10,13H,3-8,11H2,1-2H3/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1nn(c2=[N]=[CH]=C(C=c12)S(=O)(=O)N1CCCN2[C@@H](C1)CCC2)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031210
ChEMBL ID 3458556
Visibility Public
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NMR Parameters

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 Time1:44:22 (hh:mm:ss)

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