C14H25N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U0J4
FormulaC14H25N5O5
IUPAC InChI Key
KXXSGCAAHATBPU-NRPADANISA-N
IUPAC InChI
InChI=1S/C14H25N5O5/c1-7(12(22)16-5)18-14(24)10(6-11(21)15-4)19-13(23)8(2)17-9(3)20/h7-8,10H,6H2,1-5H3,(H,15,21)(H,16,22)(H,17,20)(H,18,24)(H,19,23)/t7-,8-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID1210402
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, 4:51:12 (hh:mm:ss)

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