C15H23N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JQTS
FormulaC15H23N3O2
IUPAC InChI Key
ZFGNDIADBBNULH-MROQNXINSA-N
IUPAC InChI
InChI=1S/C15H23N3O2/c1-2-15(3-5-20-6-4-15)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,2-8,17H2,1H3/t10-,11+,12+,13-/m1/s1
IUPAC Name
(1S,3S,5S)-4-[(2S)-2-amino-2-(4-ethyloxan-4-yl)acetyl]-4-azabicyclo[3.1.0]hexane-3-carbonitrile
Common Name
Canonical SMILES (Daylight)
N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C1(CC)CCOCC1)N)C2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754991
ChEMBL ID 3350925
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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Data

Current Processing StateCompleted
Total Processing Time1:30:22 (hh:mm:ss)

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