C14H24N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1VEB
FormulaC14H24N4O4
IUPAC InChI Key
MNOFBKIJMRYMMB-QXEWZRGKSA-N
IUPAC InChI
InChI=1S/C14H24N4O4/c1-6-7-11(14(22)17-8(2)12(20)15-5)18-13(21)9(3)16-10(4)19/h6,8-9,11H,1,7H2,2-5H3,(H,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1210491
Visibility Public
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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 Time2 days, 7:46:46 (hh:mm:ss)

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