Molecule Type | heteromolecule |
Residue Name (RNME) | 5IRE |
Formula | C15H20O4 |
IUPAC InChI Key | VCHULWRCOUYDBJ-HCKVZZMMSA-N |
IUPAC InChI | InChI=1S/C15H20O4/c1-8(14(17)18)10-4-5-15(3,19)12-7-13(16)9(2)11(12)6-10/h10,12,19H,1,4-7H2,2-3H3,(H,17,18)/t10-,12-,15+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C(=C)[C@@H]1CC[C@]([C@H]2C(=C(C)C(=O)C2)C1)(C)O |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763311 |
ChEMBL ID | 3325482 |
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 | 11:08:39 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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