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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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | 4U6N |
| Formula | 6C16O48P32 |
| IUPAC InChI Key | KRIGPMRDKOXKNE-VURZYXPRSA-N |
| IUPAC InChI | InChI=1S/3C16H46O48P32.3C16H37O48P32/c6*1-23-76-31-4-25-78-33-5-26-77-32-3-24-73(20)41-7(18)43-75(22)44-12-57-87-42(74(44)21)6(17)38(69-19)79-28-71-40-10(46(79)87)52-90-47-11-39(72-29-81(40)47)80-27-70-34(65)8-36(67)82-30(2)83-37(68)9(35(76)66)50-85(31)48(78)14-56-86(33)49(77)13-55(84(32)41)88(43)58(12)95-60(13)94(56)64-16(63(95)92(52)57)61(90)93-51(11)89(45(8)80)53(82)15-54(83)91(50)59(14)96(64)62(15)93/h3*8-9,19-22,69-72,80-83,85-96H,3-5,65-68H2,1-2H3;3*8-16,19-22,69-72H,3-5,65-68H2,1-2H3/t3*8?,9?,73-,74+,75+,76+,77+,78+,79-,84-;3*8?,9?,10?,11?,12?,13?,14?,15?,16?,73-,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91-,92-,93-,94+,95+,96+/m000111/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COP1[O](P)[C@H]2[O](P)P3[O](C)P4[O](P)[C@H]5[O](P)POP6[O]5P5[O]4[C@@H]4[O]3P3[O]2P2[O]1COP1[O]2[C@H]2[O]3P3[O]4P4[O]5[C@H]5[O]6POP6[O]5P5[O]4[C@@H]4[O]3P3[O]2P2[O]1COP1[O]2[C@H]2[O]3P3[O]4P4[O]5[C@H]5[O]6POP6[O]5P5[O]4[C@@H]4[O]3P3[O]2P2[O]1COP([O]2C(=O)[O]3P([O]4P([O]5C(=O)[O]6PO)O)O)O.COP1[O](P)[C@@H]2[O](P)P3[O](C)P4[O](P)[C@@H]5[O](P)POP6[O]5P5[O]4[C@H]4[O]3P3[O]2P2[O]1COP1[O]2[C@H]2[O]3P3[O]4P4[O]5[C@@H]5[O]6POP6[O]5P5[O]4[C@H]4[O]3P3[O]2P2[O]1COP1[O]2[C@H]2[O]3P3[O]4P4[O]5[C@@H]5[O]6POP6[O]5P5[O]4[C@H]4[O]3P3[O]2P2[O]1COP([O]2C(=O)[O]3P([O]4P([O]5C(=O)[O]6PO)O)O)O.COP1[O](P)[C@@H]2[O](P)P3[O](C)P4[O](P)[C@@H]5[O](P)POP6[O]5P5[O]4[C@H]4[O]3P3[O]2P2[O]1COP1[O]2[C@@H]2[O]3P3[O]4P4[O]5[C@@H]5[O]6POP6[O]5P5[O]4[C@H]4[O]3P3[O]2P2[O]1COP1[O]2[C@@H]2[O]3P3[O]4P4[O]5[C@@H]5[O]6POP6[O]5P5[O]4[C@H]4[O]3P3[O]2P2[O]1COP([O]2C(=O)[O]3P([O]4P([O]5C(=O)[O]6PO)O)O)O.COP1[O](P)[C@H]2[O](P)[P@@H]3=[O](C)[P@@H]4=[O]5C6=[O]7[P@H]8=[O]9[P@H](=[O]36)[O]2=[P@H]2[O]1COP1[O]2=C9[O]2=[P@H]3[O]1COP1[O]3=C3[O]6=[P@@H]9[O]%10=C([O]8=[P@H]26)[O]2=[P@@H]7[O]6=C7[O](=[P@H]8[O](=[P@@H]56)[C@@H]([O]4P)[O](P)PO8)PO[P@H]4=[O]5C6=[O]([P@H]2=[O]74)[P@H]%10=[O]2C4=[O]9[P@@H]7=[O]3P3[O]1COP([O]3C(=O)[O]7P([O]4P([O]1[P@H]2=[O]6P(OP5)[O](C1=O)PO)O)O)O.COP1[O](P)[C@@H]2[O](P)[P@@H]3=[O](C)[P@@H]4=[O]5C6=[O]7[P@H]8=[O]9[P@H](=[O]36)[O]2=[P@H]2[O]1COP1[O]2=C9[O]2=[P@H]3[O]1COP1[O]3=C3[O]6=[P@@H]9[O]%10=C([O]8=[P@H]26)[O]2=[P@@H]7[O]6=C7[O](=[P@H]8[O](=[P@@H]56)[C@H]([O]4P)[O](P)PO8)PO[P@H]4=[O]5C6=[O]([P@H]2=[O]74)[P@H]%10=[O]2C4=[O]9[P@@H]7=[O]3P3[O]1COP([O]3C(=O)[O]7P([O]4P([O]1[P@H]2=[O]6P(OP5)[O](C1=O)PO)O)O)O.COP1[O](P)[C@@H]2[O](P)[P@@H]3=[O](C)[P@@H]4=[O]5C6=[O]7[P@H]8=[O]9[P@H](=[O]36)[O]2=[P@H]2[O]1COP1[O]2=C9[O]2=[P@H]3[O]1COP1[O]3=C3[O]6=[P@@H]9[O]%10=C([O]8=[P@H]26)[O]2=[P@@H]7[O]6=C7[O](=[P@H]8[O](=[P@@H]56)[C@@H]([O]4P)[O](P)PO8)PO[P@H]4=[O]5C6=[O]([P@H]2=[O]74)[P@H]%10=[O]2C4=[O]9[P@@H]7=[O]3P3[O]1COP([O]3C(=O)[O]7P([O]4P([O]1[P@H]2=[O]6P(OP5)[O](C1=O)PO)O)O)O |
| Number of atoms | 576 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1824605 |
| Visibility | Public |
| Molecule Tags |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
