C26H28N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NCP
FormulaC26H28N3O6
IUPAC InChI Key
NGFPGUJPWWUIKW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,28H,13-14,16H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1C(=[N]=C(C(=C1c1cccc(c1)N(=O)=O)C(=O)OCC[N@@H+](Cc1ccccc1)C)C)C
Number of atoms63
Net Charge1
Forcefieldmultiple
Molecule ID2009
Visibility Public
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NMR Parameters

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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Data

Current Processing StateCompleted
Total Processing Time1 day, 21:34:23 (hh:mm:ss)

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