C16H32N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V8CE
FormulaC16H32N4O4
IUPAC InChI Key
OYNRMQUYGDMYIZ-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C16H33N4O4/c1-14(2)9-16(18,10-15(3,4)20(14)24)13(23)19-11(12(21)22)7-5-6-8-17/h11,24H,5-10,18H2,1-4,17H3,(H,19,23)(H,21,22)/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@H](C(=O)O)NC(=O)C1(N)CC(C)(C)N(C(C1)(C)C)O
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID611657
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:25 (hh:mm:ss)

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