C15H26N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MTAE
FormulaC15H26N4O6
IUPAC InChI Key
RYXJLQZCXXMOSM-QXEWZRGKSA-N
IUPAC InChI
InChI=1S/C15H26N4O6/c1-8(13(22)16-4)18-15(24)11(6-7-12(21)25-5)19-14(23)9(2)17-10(3)20/h8-9,11H,6-7H2,1-5H3,(H,16,22)(H,17,20)(H,18,24)(H,19,23)/t8-,9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1210301
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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Current Processing StateCompleted
Total Processing Time2:30:04 (hh:mm:ss)

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