Molecule Type | heteromolecule |
Residue Name (RNME) | M88O |
Formula | C29H36O11 |
IUPAC InChI Key | YVXCKVFEYMGWSI-UGZCMFCXSA-N |
IUPAC InChI | InChI=1S/C29H36O11/c1-12-16-17-21(25(5,34)22(33)36-17)38-29-18(16)24(4,19(12)31)8-9-26(40-29)11-27-14(7-6-13(26)20(29)32)23(2,3)39-28(27,35)10-15(30)37-27/h12-14,16-18,21,34-35H,6-11H2,1-5H3/t12-,13-,14-,16+,17+,18-,21-,24-,25+,26-,27+,28+,29-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1O[C@]23[C@](C1)(O)OC([C@@H]3CC[C@@H]1[C@@]3(C2)CC[C@]2([C@H]4[C@](O3)(C1=O)O[C@H]1[C@@H]([C@H]4[C@@H](C2=O)C)OC(=O)[C@]1(C)O)C)(C)C |
Number of atoms | 76 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1640303 |
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 | 0:03:31 (hh:mm:ss) |
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