C16H23N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OY7Q
FormulaC16H23N3O
IUPAC InChI Key
VBUZSADDFRYATJ-ZOBORPQBSA-N
IUPAC InChI
InChI=1S/C16H23N3O/c1-2-16(6-4-3-5-7-16)14(18)15(20)19-12(10-17)8-11-9-13(11)19/h2,11-14H,1,3-9,18H2/t11-,12+,13+,14-/m1/s1
IUPAC Name
(1S,3S,5S)-4-[(2S)-2-amino-2-(1-ethenylcyclohexyl)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(C=C)CCCCC1)N)C2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754995
ChEMBL ID 3350934
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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Current Processing StateCompleted
Total Processing Time1:38:04 (hh:mm:ss)

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