C14H26N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MWIA
FormulaC14H26N4O5
IUPAC InChI Key
HAQNIKGWUUWGLU-OINDSLJFSA-N
IUPAC InChI
InChI=1S/C14H26N4O5/c1-6-10(20)11(14(23)17-7(2)12(21)15-5)18-13(22)8(3)16-9(4)19/h7-8,10-11,20H,6H2,1-5H3,(H,15,21)(H,16,19)(H,17,23)(H,18,22)/t7-,8-,10+,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]([C@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)O
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID1210576
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time14:48:13 (hh:mm:ss)

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