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) | SYF6 |
Formula | C291H442N48O48 |
IUPAC InChI Key | ATHFCNBHXRFNGO-GXRLWKFKSA-N |
IUPAC InChI | InChI=1S/C291H442N48O48/c1-197(293-103-6-54-242(293)341)151-199(295-105-8-56-244(295)343)153-201(297-107-10-58-246(297)345)155-203(299-109-12-60-248(299)347)157-218(314-124-27-75-263(314)362)174-224(320-130-33-81-269(320)368)180-230(326-136-39-87-275(326)374)186-236(332-142-45-93-281(332)380)193-290(3,338-148-51-99-287(338)386)194-238(334-144-47-95-283(334)382)188-232(328-138-41-89-277(328)376)182-226(322-132-35-83-271(322)370)176-220(316-126-29-77-265(316)364)171-215(311-121-24-72-260(311)359)167-211(307-117-20-68-256(307)355)163-207(303-113-16-64-252(303)351)160-205(301-111-14-62-250(301)349)161-209(305-115-18-66-254(305)353)165-213(309-119-22-70-258(309)357)169-217(313-123-26-74-262(313)361)173-222(318-128-31-79-267(318)366)178-228(324-134-37-85-273(324)372)184-234(330-140-43-91-279(330)378)190-240(336-146-49-97-285(336)384)196-291(4,339-149-52-100-288(339)387)195-239(335-145-48-96-284(335)383)189-233(329-139-42-90-278(329)377)183-227(323-133-36-84-272(323)371)177-221(317-127-30-78-266(317)365)172-216(312-122-25-73-261(312)360)168-212(308-118-21-69-257(308)356)164-208(304-114-17-65-253(304)352)159-204(300-110-13-61-249(300)348)158-206(302-112-15-63-251(302)350)162-210(306-116-19-67-255(306)354)166-214(310-120-23-71-259(310)358)170-219(315-125-28-76-264(315)363)175-225(321-131-34-82-270(321)369)181-231(327-137-40-88-276(327)375)187-237(333-143-46-94-282(333)381)192-289(2,337-147-50-98-286(337)385)191-235(331-141-44-92-280(331)379)185-229(325-135-38-86-274(325)373)179-223(319-129-32-80-268(319)367)156-202(298-108-11-59-247(298)346)154-200(296-106-9-57-245(296)344)152-198(294-104-7-55-243(294)342)101-150-292-102-5-53-241(292)340/h197-240,288,387H,5-196H2,1-4H3/t197-,198+,199+,200-,201-,202-,203-,204-,205-,206+,207+,208+,209+,210+,211-,212+,213+,214+,215+,216-,217-,218+,219-,220+,221-,222-,223+,224+,225+,226-,227+,228+,229+,230-,231-,232+,233-,234-,235+,236-,237+,238-,239+,240+,288+,289+,290-,291+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1CCCN1[C@@H](C[C@](N1CCC[C@H]1O)(C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)[CH2-3][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@](N1[CH2-2][CH2-2][CH2-2][C-]1=[O-])([CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][CH2-2]N1[CH2-2][CH2-2][CH2-2]C1=O)[CH3-3])C)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[CH-2](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@](N1[CH2-2][CH2-2][CH2-2][C-]1=[O-])([CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH2-2][C@@H](N1[CH2-2][CH2-2][CH2-2]C1=O)[CH3-3])[CH3-3] |
Number of atoms | 829 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335996 |
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.