C16H30N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1PX6
FormulaC16H30N4O4
IUPAC InChI Key
CXFVNTRJHPBAMW-OUJBWJOFSA-N
IUPAC InChI
InChI=1S/C16H30N4O4/c1-7-12(8-2)13(16(24)19-9(3)14(22)17-6)20-15(23)10(4)18-11(5)21/h9-10,12-13H,7-8H2,1-6H3,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-,10-,13+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC([C@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)CC
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID1210716
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 Time3 days, 7:24:06 (hh:mm:ss)

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