Molecule Type | heteromolecule |
Residue Name (RNME) | _UI9 |
Formula | C49H64O24 |
IUPAC InChI Key | CRTBOBVZJQEHSY-BDOUSTGZSA-N |
IUPAC InChI | InChI=1S/C49H76O24/c1-38(2,26(50)51)15-40(5,28(54)55)17-42(7,30(58)59)19-44(9,32(62)63)21-46(11,34(66)67)23-48(13,36(70)71)25-49(14,37(72)73)24-47(12,35(68)69)22-45(10,33(64)65)20-43(8,31(60)61)18-41(6,29(56)57)16-39(3,4)27(52)53/h15-25H2,1-14H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)/t40-,41-,42+,43+,44-,45-,46+,47+,48-,49-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@](C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C |
Number of atoms | 137 |
Net Charge | -12 |
Forcefield | multiple |
Molecule ID | 16209 |
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 | 0:24:17 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted