C31H54O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D1QI
FormulaC31H54O2
IUPAC InChI Key
RETPLIIHNXXDSC-FOLGDXHPSA-N
IUPAC InChI
InChI=1S/C31H54O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h23-30H,3-22H2,1-2H3/t23-,24-,25-,26+,27-,28-,29-,30-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)OC(=O)[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)CCC
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID1670785
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 Time0:04:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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