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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | C8Z5 |
| Formula | C320H306 |
| IUPAC InChI Key | OPBXQVIKYVEHMN-GEDBWFJHSA-N |
| IUPAC InChI | InChI=1S/C320H322/c1-242(244-124-44-3-45-125-244)204-284(246-128-48-5-49-129-246)206-286(248-132-52-7-53-133-248)208-288(250-136-56-9-57-137-250)210-290(252-140-60-11-61-141-252)212-292(254-144-64-13-65-145-254)214-294(256-148-68-15-69-149-256)216-296(258-152-72-17-73-153-258)218-298(260-156-76-19-77-157-260)220-300(262-160-80-21-81-161-262)222-302(264-164-84-23-85-165-264)224-304(266-168-88-25-89-169-266)226-306(268-172-92-27-93-173-268)228-308(270-176-96-29-97-177-270)230-310(272-180-100-31-101-181-272)232-312(274-184-104-33-105-185-274)234-314(276-188-108-35-109-189-276)236-316(278-192-112-37-113-193-278)238-318(280-196-116-39-117-197-280)240-320(282-200-120-41-121-201-282)241-319(281-198-118-40-119-199-281)239-317(279-194-114-38-115-195-279)237-315(277-190-110-36-111-191-277)235-313(275-186-106-34-107-187-275)233-311(273-182-102-32-103-183-273)231-309(271-178-98-30-99-179-271)229-307(269-174-94-28-95-175-269)227-305(267-170-90-26-91-171-267)225-303(265-166-86-24-87-167-265)223-301(263-162-82-22-83-163-263)221-299(261-158-78-20-79-159-261)219-297(259-154-74-18-75-155-259)217-295(257-150-70-16-71-151-257)215-293(255-146-66-14-67-147-255)213-291(253-142-62-12-63-143-253)211-289(251-138-58-10-59-139-251)209-287(249-134-54-8-55-135-249)207-285(247-130-50-6-51-131-247)205-283(245-126-46-4-47-127-245)203-202-243-122-42-2-43-123-243/h2-201,242,283-320H,202-241H2,1H3/t242-,283-,284+,285+,286-,287-,288+,289+,290-,291+,292-,293-,294+,295+,296-,297-,298+,299+,300-,301+,302-,303-,304+,305+,306-,307-,308+,309+,310-,311+,312-,313-,314+,315+,316-,317-,318+,319+,320+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)CCc1ccccc1 |
| Number of atoms | 626 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249937 |
| 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: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
