C15H29N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NU6M
FormulaC15H29N5O4
IUPAC InChI Key
YQERSWRUJUSICU-NHCYSSNCSA-N
IUPAC InChI
InChI=1S/C15H29N5O4/c1-9(13(22)17-4)19-15(24)12(7-5-6-8-16)20-14(23)10(2)18-11(3)21/h9-10,12H,5-8,16H2,1-4H3,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-,10-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC)CCCCN)C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID307284
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 Time6 days, 12:34:12 (hh:mm:ss)

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