| Molecule Type | heteromolecule |
| Residue Name (RNME) | _K0N |
| Formula | C208H348N22O81 |
| IUPAC InChI Key | NAHAGNVLPJXUDS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C208H348N22O81/c231-163(73-49-25-1-3-27-51-75-165(233)211-143-189(259)292-121-99-280-101-123-294-191(261)145-213-167(235)77-53-29-5-7-31-55-79-169(237)215-147-193(263)296-125-103-282-105-127-298-195(265)149-217-171(239)81-57-33-9-11-35-59-83-173(241)219-151-197(267)300-129-107-284-109-131-302-199(269)153-221-175(243)85-61-37-13-15-39-63-87-177(245)223-155-201(271)304-133-111-286-113-135-306-203(273)157-225-179(247)89-65-41-17-19-43-67-91-181(249)227-159-205(275)308-137-115-288-117-139-310-207(277)161-229-183(251)93-69-45-21-23-47-71-95-185(253)254)209-141-187(257)290-119-97-279-98-120-291-188(258)142-210-164(232)74-50-26-2-4-28-52-76-166(234)212-144-190(260)293-122-100-281-102-124-295-192(262)146-214-168(236)78-54-30-6-8-32-56-80-170(238)216-148-194(264)297-126-104-283-106-128-299-196(266)150-218-172(240)82-58-34-10-12-36-60-84-174(242)220-152-198(268)301-130-108-285-110-132-303-200(270)154-222-176(244)86-62-38-14-16-40-64-88-178(246)224-156-202(272)305-134-112-287-114-136-307 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)O |
| Number of atoms | 659 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2615 |
| Visibility | Public |
| Molecule Tags |
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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 | Completed |
| Total Processing Time | 19:41:27 (hh:mm:ss) |
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