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) | 1000 | 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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | PCKE |
| Formula | C116H330O55Si48 |
| IUPAC InChI Key | DRMFZHYWDDPYMW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C116H330O55Si48/c1-111(2,119-174(19,20)133-188(47,48)145-186(43,44)131-172(15,16)117-13)121-176(23,24)135-190(51,52)147-192(55,56)137-178(27,28)123-113(5,6)127-182(35,36)141-196(63,64)150-200(71,72)154-204(79,80)158-208(87,88)162-212(95,96)166-213(97,98)163-209(89,90)159-205(81,82)155-201(73,74)151-197(65,66)143-184(39,40)129-115(9,10)125-180(31,32)139-194(59,60)149-195(61,62)140-181(33,34)126-116(11,12)130-185(41,42)144-199(69,70)153-203(77,78)157-207(85,86)161-211(93,94)165-215(101,102)168-217(105,106)170-219(109,110)171-218(107,108)169-216(103,104)167-214(99,100)164-210(91,92)160-206(83,84)156-202(75,76)152-198(67,68)142-183(37,38)128-114(7,8)124-179(29,30)138-193(57,58)148-191(53,54)136-177(25,26)122-112(3,4)120-175(21,22)134-189(49,50)146-187(45,46)132-173(17,18)118-14/h1-110H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CO[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si-](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C |
| Number of atoms | 549 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 335487 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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.
For queries regarding the ATB, please contact: 
