C27H38 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H9ZJ
FormulaC27H38
IUPAC InChI Key
DHSGTSKRYFBIFX-RQNOJGIXSA-N
IUPAC InChI
InChI=1S/C27H38/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)26-18-14-22(4-2)15-19-26/h14-21,23-24H,3-13H2,1-2H3/t23-,24-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H]1CC[C@H](CC1)CCc1ccc(cc1)c1ccc(cc1)CC
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID1670852
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:03:18 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use