C12H22N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6V00
FormulaC12H22N4O6
IUPAC InChI Key
LHJZENNSBXPTJV-HAFWLYHUSA-N
IUPAC InChI
InChI=1S/C12H22N4O6/c1-5(9(18)13-4)15-11(20)8(12(21)22)16-10(19)6(2)14-7(3)17/h5-6,8,12,21-22H,1-4H3,(H,13,18)(H,14,17)(H,15,20)(H,16,19)/t5-,6-,8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](C(O)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1210579
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 Time1 day, 21:39:50 (hh:mm:ss)

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