C28H45N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MGHG
FormulaC28H45N3O4
IUPAC InChI Key
OGUOSTRJUVOVIF-USPNIUCHSA-N
IUPAC InChI
InChI=1S/C28H45N3O4/c1-29-10-12-30(13-11-29)25-4-8-31(9-5-25)26(32)19-20-2-6-27(7-3-20)33-28(35-34-27)23-15-21-14-22(17-23)18-24(28)16-21/h20-25H,2-19H2,1H3/t20-,21-,22+,23-,24+,27+,28-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)[C@H]1CCN(CC1)C(=O)C[C@H]1CC[C@]2(O[C@@]3(OO2)[C@@H]2C[C@H]4C[C@@H](C2)C[C@@H]3C4)CC1
Number of atoms80
Net Charge0
Forcefieldmultiple
Molecule ID307388
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:02:05 (hh:mm:ss)

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