C17H19N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UOTD
FormulaC17H19N5OS
IUPAC InChI Key
MAXSCGMYCAMOCO-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C17H19N5OS/c1-11(2)12-5-7-13(8-6-12)18-17(23)15(16-19-21-22-20-16)10-14-4-3-9-24-14/h3-9,11,15H,10H2,1-2H3,(H,18,23)(H,19,20,21,22)/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](c1nnn[nH]1)Cc1cccs1)Nc1ccc(cc1)C(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713853
ChEMBL ID 582288
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:48:40 (hh:mm:ss)

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