C14H24N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BOH5
FormulaC14H24N4O6
IUPAC InChI Key
ZQAJESABKSFKGD-DKCNOQQISA-N
IUPAC InChI
InChI=1S/C14H24N4O6/c1-7(12(21)15-5)17-14(23)11(6-24-10(4)20)18-13(22)8(2)16-9(3)19/h7-8,11H,6H2,1-5H3,(H,15,21)(H,16,19)(H,17,23)(H,18,22)/t7-,8-,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)COC(=O)C)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1210779
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time3 days, 22:29:06 (hh:mm:ss)

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