C17H23N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SFFR
FormulaC17H23N5O2
IUPAC InChI Key
XLFZXTQDJGGWNS-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H23N5O2/c1-3-9-24-15-6-4-5-13(10-15)19-17(23)20-14-7-8-16-18-12(2)21-22(16)11-14/h4-6,10,14H,3,7-9,11H2,1-2H3,(H2,19,20,23)/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1cccc(c1)NC(=O)N[C@@H]1CCC2=[N]=[C](=NN2C1)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031188
ChEMBL ID 3458380
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:34:02 (hh:mm:ss)

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