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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) | GSJK |
| Formula | C175H252O100 |
| IUPAC InChI Key | ZYDOXRLSSFXRMD-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C175H252O100/c176-52-1-2-54-228-128(179)103-129(180)230-57-5-6-58-232-132(183)105-133(184)234-61-9-10-62-236-136(187)107-137(188)238-65-13-14-66-240-140(191)109-141(192)242-69-17-18-70-244-144(195)111-145(196)246-73-21-22-74-248-148(199)113-149(200)250-77-25-26-78-252-152(203)115-153(204)254-81-29-30-82-256-156(207)117-157(208)258-85-33-34-86-260-160(211)119-161(212)262-89-37-38-90-264-164(215)121-165(216)266-93-41-42-94-268-168(219)123-169(220)270-97-45-46-98-272-172(223)125-173(224)274-101-49-50-102-275-175(226)126-174(225)273-100-48-47-99-271-171(222)124-170(221)269-96-44-43-95-267-167(218)122-166(217)265-92-40-39-91-263-163(214)120-162(213)261-88-36-35-87-259-159(210)118-158(209)257-84-32-31-83-255-155(206)116-154(205)253-80-28-27-79-251-151(202)114-150(201)249-76-24-23-75-247-147(198)112-146(197)245-72-20-19-71-243-143(194)110-142(193)241-68-16-15-67-239-139(190)108-138(189)237-64-12-11-63-235-135(186)106-134(185)233-60-8-7-59-231-131(182)104-130(181)229-56-4-3-55-227-127(178)51-53-177/h53,176H,1-52,54-126H2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC(=O)OCCCCOC(=O)CC=O |
| Number of atoms | 527 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1402021 |
| 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.
