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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) | ZN58 |
| Formula | C290H463N21O40 |
| IUPAC InChI Key | BJRVCEKFIYDHSF-IQYZRDMPSA-N |
| IUPAC InChI | InChI=1S/C290H463N21O40/c1-11-21-31-41-51-61-71-81-91-101-111-121-151-211-342-281(332)251(291)191-131-141-201-293-263(314)233-173-162-182-242(222-233)272(323)304-253(283(334)344-213-153-123-113-103-93-83-73-63-53-43-33-23-13-3)193-133-143-203-295-265(316)235-175-164-184-244(224-235)274(325)306-255(285(336)346-215-155-125-115-105-95-85-75-65-55-45-35-25-15-5)195-135-145-205-297-267(318)237-177-166-186-246(226-237)276(327)308-257(287(338)348-217-157-127-117-107-97-87-77-67-57-47-37-27-17-7)197-137-147-207-299-269(320)239-179-168-188-248(228-239)278(329)310-259(289(340)350-219-159-129-119-109-99-89-79-69-59-49-39-29-19-9)199-139-149-209-301-271(322)241-181-170-190-250(230-241)280(331)311-260(290(341)351-220-160-130-120-110-100-90-80-70-60-50-40-30-20-10)200-140-150-210-302-270(321)240-180-169-189-249(229-240)279(330)309-258(288(339)349-218-158-128-118-108-98-88-78-68-58-48-38-28-18-8)198-138-148-208-300-268(319)238-178-167-187-247(227-238)277(328)307-256(286(337)347-216-156-126-116-106-96-86-76-66-56-46-36-26-16-6)196-136-146-206-298-266(317)236-176-165-185-245(225-236)275(326)305-254(284(335)345-214-154-124-114-104-94-84-74-64-54-44-34-24-14-4)194-134-144-204-296-264(315)234-174-163-183-243(223-234)273(324)303-252(192-132-142-202-294-262(313)232-172-161-171-231(221-232)261(292)312)282(333)343-212-152-122-112-102-92-82-72-62-52-42-32-22-12-2/h161-190,221-230,251-260H,11-160,191-220,291H2,1-10H3,(H2,292,312)(H,293,314)(H,294,313)(H,295,316)(H,296,315)(H,297,318)(H,298,317)(H,299,320)(H,300,319)(H,301,322)(H,302,321)(H,303,324)(H,304,323)(H,305,326)(H,306,325)(H,307,328)(H,308,327)(H,309,330)(H,310,329)(H,311,331)/t251-,252-,253-,254-,255-,256-,257-,258-,259-,260-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCOC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)N)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N |
| Number of atoms | 814 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 569104 |
| 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.
