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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) | U0TM |
Formula | C241H244N40O40 |
IUPAC InChI Key | DDSDAWFBHPGCMS-PIVLPUFFSA-N |
IUPAC InChI | InChI=1S/C241H284N40O40/c1-162(242-83-3-43-202(242)282)123-164(244-85-5-45-204(244)284)125-166(246-87-7-47-206(246)286)127-168(248-89-9-49-208(248)288)129-170(250-91-11-51-210(250)290)131-172(252-93-13-53-212(252)292)133-174(254-95-15-55-214(254)294)135-176(256-97-17-57-216(256)296)137-178(258-99-19-59-218(258)298)139-180(260-101-21-61-220(260)300)141-182(262-103-23-63-222(262)302)143-184(264-105-25-65-224(264)304)145-186(266-107-27-67-226(266)306)147-188(268-109-29-69-228(268)308)149-190(270-111-31-71-230(270)310)151-192(272-113-33-73-232(272)312)153-194(274-115-35-75-234(274)314)155-196(276-117-37-77-236(276)316)157-198(278-119-39-79-238(278)318)159-200(280-121-41-81-240(280)320)161-201(281-122-42-82-241(281)321)160-199(279-120-40-80-239(279)319)158-197(277-118-38-78-237(277)317)156-195(275-116-36-76-235(275)315)154-193(273-114-34-74-233(273)313)152-191(271-112-32-72-231(271)311)150-189(269-110-30-70-229(269)309)148-187(267-108-28-68-227(267)307)146-185(265-106-26-66-225(265)305)144-183(263-104-24-64-223(263)303)142-181(261-102-22-62-221(261)301)140-179(259-100-20-60-219(259)299)138-177(257-98-18-58-217(257)297)136-175(255-96-16-56-215(255)295)134-173(253-94-14-54-213(253)293)132-171(251-92-12-52-211(251)291)130-169(249-90-10-50-209(249)289)128-167(247-88-8-48-207(247)287)126-165(245-86-6-46-205(245)285)124-163(2)243-84-4-44-203(243)283/h3-42,83-122,162-201H,43-82,123-161H2,1-2H3/t162-,163-,164+,165+,166-,167-,168+,169+,170-,171-,172+,173+,174-,175-,176+,177+,178-,179-,180+,181+,182-,183-,184+,185+,186-,187-,188+,189+,190-,191-,192+,193+,194-,195-,196+,197+,198-,199-,200+,201+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C |
Number of atoms | 565 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613282 |
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.