C13H21N4O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RWKE
FormulaC13H21N4O7
IUPAC InChI Key
JTDCXMJUDLXJGL-ITFKJWCVSA-N
IUPAC InChI
InChI=1S/C13H22N4O7/c1-5(10(20)14-4)16-12(22)8(9(19)13(23)24)17-11(21)6(2)15-7(3)18/h5-6,8-9,19H,1-4H3,(H,14,20)(H,15,18)(H,16,22)(H,17,21)(H,23,24)/t5-,6-,8+,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C(=O)O)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1210786
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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Data

Current Processing StateCompleted
Total Processing Time3 days, 22:50:31 (hh:mm:ss)

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