C20H26N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LUOG
FormulaC20H26N2O5
IUPAC InChI Key
MFTIMRFRSJTNDR-DKIMLUQUSA-N
IUPAC InChI
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h1,4-6,8-9,14,16-19,21,23-25H,7,10-13H2,2H3/t14-,16-,17-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C#COC(=O)[C@@H](N[C@H]([C@@H](N1CCC[C@H]1C(O)O)O)C)CCc1ccccc1
Number of atoms53
Net Charge-2
Forcefieldmultiple
Molecule ID700246
Visibility Public
Molecule Tags

Format

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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 Time14:39:06 (hh:mm:ss)

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