Molecule Type | heteromolecule |
Residue Name (RNME) | XW0L |
Formula | C28H34O5 |
IUPAC InChI Key | CPHPTFZOHUSPRV-XONMAJSFSA-N |
IUPAC InChI | InChI=1S/C28H34O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3/t15-,19+,20+,21+,23+,24+,25-,26+,27+,28+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]([C@H]1O[C@H](O)[C@]2([C@](C1)(C)O2)C)c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]32[C@]1(C)C(=O)C=CC3 |
Number of atoms | 67 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 546286 |
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 | 0:03:09 (hh:mm:ss) |
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