C11H17N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EXMZ
FormulaC11H17N4O4
IUPAC InChI Key
MUSWLCRYDREIBQ-RCOVLWMOSA-N
IUPAC InChI
InChI=1S/C11H18N4O4/c1-6(14-7(2)16)10(17)15-9(11(18)19)3-8-4-12-5-13-8/h4,6,9,12-13H,3,5H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t6-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c[nH+]1)NC(=O)C
Number of atoms36
Net Charge1
Forcefieldmultiple
Molecule ID1190223
Visibility Public
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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 Time4:48:50 (hh:mm:ss)

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