C26H34N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZPFH
FormulaC26H34N2O4
IUPAC InChI Key
BIYPWDAARZCBMS-LUGPXAIHSA-N
IUPAC InChI
InChI=1S/C26H34N2O4/c1-17(18-6-7-20-15-24(31-3)11-9-19(20)13-18)25(29)27-22-10-8-21(14-22)26(30)32-16-23-5-4-12-28(23)2/h6-7,9,11,13,15,17,21-23H,4-5,8,10,12,14,16H2,1-3H3,(H,27,29)/t17-,21-,22-,23+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)ccc(c2)[C@H](C(=O)N[C@@H]1CC[C@H](C1)C(=O)OC[C@@H]1CCCN1C)C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID361953
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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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 Time0:08:04 (hh:mm:ss)

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