C15H24N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FM93
FormulaC15H24N3O2
IUPAC InChI Key
WHNYSKFIVSMYBA-MROQNXINSA-N
IUPAC InChI
InChI=1S/C15H24N3O2/c16-8-11-6-10-7-12(10)18(11)14(20)13(17)15(9-19)4-2-1-3-5-15/h10-13,19H,1-7,9H2,17H3/t10-,11+,12+,13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C1(CO)CCCCC1)[NH3])C2
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1754994
ChEMBL ID 3350926
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:42:41 (hh:mm:ss)

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