(3aS,3bR,4aR,4bS,7bR)-4a,7-Dimethyl-3-methylene-3a,4,4a,4b,5,7b-hexahydrocyclopropa[6,7]indeno[4,5-b]furan-2,6(3H,3bH)-dione | C15H16O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZAUV
FormulaC15H16O3
IUPAC InChI Key
KTTIHIGGDOOVBX-UVBAXCRRSA-N
IUPAC InChI
InChI=1S/C15H16O3/c1-6-10(16)4-8-11(6)13-12(7(2)14(17)18-13)9-5-15(8,9)3/h8-9,12-13H,2,4-5H2,1,3H3/t8-,9-,12-,13+,15+/m1/s1
IUPAC Name
Common Name(3aS,3bR,4aR,4bS,7bR)-4a,7-Dimethyl-3-methylene-3a,4,4a,4b,5,7b-hexahydrocyclopropa[6,7]indeno[4,5-b]furan-2,6(3H,3bH)-dione
Canonical SMILES (Daylight)
CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H]3[C@@]([C@@H]2CC1=O)(C)C3
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274776
ChemSpider ID24702703
ChEMBL ID 485060
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 Time21:17:56 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation