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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) | KEY0 |
Formula | C265H366N36O85 |
IUPAC InChI Key | LJLRHXNONMRAQJ-IPSICCPWSA-N |
IUPAC InChI | InChI=1S/C265H403N36O85/c1-194(302)381-248(218-38-26-200-152-212(32-20-206(200)158-218)242-182-296(284-278-242)44-50-333-68-74-345-92-98-357-116-122-369-140-146-375-134-128-363-110-104-351-86-80-339-62-56-321-8)230(260(315)327-14)176-290-173-227(293(191-290)179-233(263(318)330-17)251(384-197(4)305)221-41-29-203-155-215(35-23-209(203)161-221)245-185-299(287-281-245)47-53-336-71-77-348-95-101-360-119-125-372-143-149-378-137-131-366-113-107-354-89-83-342-65-59-324-11)167-236(266-7)254(308)273-237(164-224-170-267-188-270-224)255(309)275-239(168-228-174-291(177-231(261(316)328-15)249(382-195(2)303)219-39-27-201-153-213(33-21-207(201)159-219)243-183-297(285-279-243)45-51-334-69-75-346-93-99-358-117-123-370-141-147-376-135-129-364-111-105-352-87-81-340-63-57-322-9)192-294(228)180-234(264(319)331-18)252(385-198(5)306)222-42-30-204-156-216(36-24-210(204)162-222)246-186-300(288-282-246)48-54-337-72-78-349-96-102-361-120-126-373-144-150-379-138-132-367-114-108-355-90-84-343-66-60-325-12)257(311)2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCN1NN=C(C1)c1ccc2c(c1)ccc(c2)[C@H]([C@@H](C(=O)OC)CN1CN(C[C@H]1C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C[C@@H]1C=[N]=CN1)C[C@@H]1CN(CN1C[C@@H]([C@@H](c1ccc2c(c1)ccc(c2)C1=NNN(C1)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)C)C(=O)OC)C[C@@H]([C@@H](c1ccc2c(c1)ccc(c2)C1=NNN(C1)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)C)C(=O)OC)C[C@@H]1C=[N]=CN1)NC(=O)[C@@H](NC(=O)[C@H](C[C@@H]1CN(CN1C[C@H]([C@@H](c1ccc2c(c1)ccc(c2)C1=NNN(C1)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)C)C(=O)OC)C[C@@H]([C@@H](c1ccc2c(c1)ccc(c2)C1=NNN(C1)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)C)C(=O)OC)[NH2+]C)C[C@@H]1C=[N]=CN1)C[C@H]([C@@H](c1ccc2c(c1)ccc(c2)C1=NNN(C1)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)C)C(=O)OC)OC(=O)C |
Number of atoms | 752 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 311270 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.