Dopastin | C9H17N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BBYC
FormulaC9H17N3O3
IUPAC InChI Key
FJUBKTNNXRFHFD-WTSVBCDHSA-N
IUPAC InChI
InChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,15H,6H2,1-3H3,(H,10,13)/b5-4+/t8-/m1/s1
IUPAC Name
(E)-N-[(2S)-2-(hydroxy-nitrosoamino)-3-methylbutyl]but-2-enamide
Common NameDopastin
Canonical SMILES (Daylight)
C/C=C/C(=O)NC[C@@H](N(N=O)O)C(C)C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID204777
ChemSpider ID4939169
ChEMBL ID 502876
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 Time34 days, 22:59:59 (hh:mm:ss)

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