C12H22N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6E43
FormulaC12H22N4O5
IUPAC InChI Key
JNBICFGHFGAMFD-ZKWXMUAHSA-N
IUPAC InChI
InChI=1S/C12H22N4O5/c1-6(10(19)13-4)15-12(21)9(5-17)16-11(20)7(2)14-8(3)18/h6-7,9,17H,5H2,1-4H3,(H,13,19)(H,14,18)(H,15,21)(H,16,20)/t6-,7-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC)CO)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID307160
Visibility Public
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1H NMR Spectrum

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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 Time2 days, 19:04:16 (hh:mm:ss)

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