C11H22N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QE7O
FormulaC11H22N5O4
IUPAC InChI Key
FIBKDWPQBRAWIE-XPUUQOCRSA-N
IUPAC InChI
InChI=1S/C11H22N5O4/c1-6(15-7(2)17)9(18)16-8(10(19)20)4-3-5-14-11(12)13/h6,8,14H,3-5,12-13H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t6-,8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])[NH2+])C
Number of atoms42
Net Charge1
Forcefieldmultiple
Molecule ID1193534
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 Time1:44:11 (hh:mm:ss)

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