C11H15N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MGPY
FormulaC11H15N4O4
IUPAC InChI Key
INDNKWSIRHUZIL-YJVHFNOHSA-N
IUPAC InChI
InChI=1S/C11H17N4O4/c1-6(14-7(2)16)10(17)15-9(11(18)19)3-8-4-12-5-13-8/h4-6,8-9,13H,3H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t6-,8?,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C[C@H]1C=[N]=C[NH+]1
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID1190225
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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Current Processing StateCompleted
Total Processing Time4:38:11 (hh:mm:ss)

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