Molecule Type | heteromolecule |
Residue Name (RNME) | ZV6T |
Formula | C30H38O11 |
IUPAC InChI Key | OSGDEJMANKBXLQ-TUTMGMNJSA-N |
IUPAC InChI | InChI=1S/C30H38O11/c1-12-17-19-23(27(5,35)24(34)37-19)40-30-20(17)26(4,21(12)32)7-8-28(41-30)11-29-14(9-13(36-6)18(28)22(30)33)25(2,3)38-15(29)10-16(31)39-29/h12-15,17-20,23,35H,7-11H2,1-6H3/t12-,13+,14-,15+,17+,18+,19+,20-,23-,26-,27+,28-,29+,30-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H]1C[C@H]2C(C)(C)O[C@H]3[C@]2(C[C@]24[C@H]1C(=O)[C@]1(O4)O[C@H]4[C@@H]([C@@H]5[C@H]1[C@@](CC2)(C)C(=O)[C@H]5C)OC(=O)[C@]4(C)O)OC(=O)C3 |
Number of atoms | 79 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1640299 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 |
Current Processing State | Completed |
Total Processing Time | 0:04:50 (hh:mm:ss) |
Access to this feature is currently restricted