C14H26N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)11ET
FormulaC14H26N4O5
IUPAC InChI Key
BCMWLEHKUMOWJK-ATZCPNFKSA-N
IUPAC InChI
InChI=1S/C14H26N4O5/c1-8(12(21)15-4)17-14(23)11(6-5-7-19)18-13(22)9(2)16-10(3)20/h8-9,11,19H,5-7H2,1-4H3,(H,15,21)(H,16,20)(H,17,23)(H,18,22)/t8-,9-,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCC[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 ID1210605
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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Current Processing StateCompleted
Total Processing Time2 days, 4:29:30 (hh:mm:ss)

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