C16H23N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9B35
FormulaC16H23N5O2S
IUPAC InChI Key
HHQBAULVUDJGJK-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H24N5O2S/c1-13-9-18-20(10-13)5-3-15(22)21(16-17-4-8-24-16)12-14-11-19(2)6-7-23-14/h4,8-10,14,19H,3,5-7,11-12H2,1-2H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCO[C@@H](C1)CN(c1nccs1)C(=O)CCn1ncc(c1)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031168
ChEMBL ID 3458148
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:24:01 (hh:mm:ss)

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