Molecule Type | heteromolecule |
Residue Name (RNME) | 5M3A |
Formula | C14H14O4 |
IUPAC InChI Key | CGHVUSLIWOGTID-GXTWGEPZSA-N |
IUPAC InChI | InChI=1S/C14H14O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,12H,3,5H2,1-2H3/t12-,14+/m0/s1 |
IUPAC Name | (3R,3aR)-3-furan-3-yl-3a,7-dimethyl-4,5-dihydro-3H-2-benzofuran-1,6-dione |
Common Name | (3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3,3a,4,5-tetrahydro-2-benzofuran-1,6-dione |
Canonical SMILES (Daylight) | O=C1O[C@H]([C@]2(C1=C(C)C(=O)CC2)C)c1cocc1 |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 204462 |
ChemSpider ID | 5144676 |
ChEMBL ID | 403869 |
Visibility | Public |
Molecule Tags |
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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: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 34 days, 22:59:59 (hh:mm:ss) |
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