C33H52O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2U4X
FormulaC33H52O2
IUPAC InChI Key
PMZQYNHDIQUXFG-BNRBKGFUSA-N
IUPAC InChI
InChI=1S/C33H52O2/c1-3-5-6-8-26-11-15-27(16-12-26)29-17-19-31(20-18-29)33(34)35-32-23-21-30(22-24-32)28-13-9-25(7-4-2)10-14-28/h21-29,31H,3-20H2,1-2H3/t25-,26-,27-,28-,29-,31-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)[C@@H]1CC[C@H](CC1)CCC
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID1670792
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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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:30 (hh:mm:ss)

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Calculated Solvation Free Energy

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