C15H28N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MZMM
FormulaC15H28N4O5
IUPAC InChI Key
BYCDCPLPUVQXMW-NHCYSSNCSA-N
IUPAC InChI
InChI=1S/C15H28N4O5/c1-9(13(22)16-4)18-15(24)12(7-5-6-8-20)19-14(23)10(2)17-11(3)21/h9-10,12,20H,5-8H2,1-4H3,(H,16,22)(H,17,21)(H,18,24)(H,19,23)/t9-,10-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210379
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 Time1 day, 0:39:12 (hh:mm:ss)

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