C24H26 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E9YW
FormulaC24H26
IUPAC InChI Key
LBMQJRRSJSSQGX-XSPIRABWSA-N
IUPAC InChI
InChI=1S/C24H26/c1-13-10-16-7-6-14-11-15-8-9-24-19-5-3-2-4-17(19)21(13)23(24)22(16)18(14)12-20(15)24/h2-6,15-16,18,20-23H,1,7-12H2/t15-,16+,18+,20+,21-,22-,23-,24+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C1C[C@H]2CC=C3[C@@H]4[C@H]2[C@@H]2[C@@H]1c1ccccc1[C@]12CC[C@H]([C@H]1C4)C3
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID327394
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time15:34:20 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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