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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) | 0NUT |
Formula | C182H366N52O78 |
IUPAC InChI Key | FCQXZOSFKXIPBC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C182H366N52O78/c1-261-55-3-183-157(235)185-5-57-263-107-109-265-59-7-187-159(237)189-9-61-267-111-113-269-63-11-191-161(239)193-13-65-271-115-117-273-67-15-195-163(241)197-17-69-275-119-121-277-71-19-199-165(243)201-21-73-279-123-125-281-75-23-203-167(245)205-25-77-283-127-129-285-79-27-207-169(247)209-29-81-287-131-133-289-83-31-211-171(249)213-33-85-291-135-137-293-87-35-215-173(251)217-37-89-295-139-141-297-91-39-219-175(253)221-41-93-299-143-145-301-95-43-223-177(255)225-45-97-303-147-149-305-99-47-227-179(257)229-49-101-307-151-153-309-103-51-231-181(259)233-53-105-311-155-156-312-106-54-234-182(260)232-52-104-310-154-152-308-102-50-230-180(258)228-48-100-306-150-148-304-98-46-226-178(256)224-44-96-302-146-144-300-94-42-222-176(254)220-40-92-298-142-140-296-90-38-218-174(252)216-36-88-294-138-136-292-86-34-214-172(250)212-32-84-290-134-132-288-82-30-210-170(248)208-28-80-286-130-128-284-78-26-206-168(246)204-24-76-282-126-124-280-74-22-202-166(244)200-20-72-278-122-120-276-70-18-198-164(242)196-16-68-274-118-116-272-66-14-194-162(240)192-12-64-270-114-112-268-62-10-190-160(238)188-8-60-266-110-108-264-58-6-186-158(236)184-4-56-262-2/h3-156H2,1-2H3,(H2,183,185,235)(H2,184,186,236)(H2,187,189,237)(H2,188,190,238)(H2,191,193,239)(H2,192,194,240)(H2,195,197,241)(H2,196,198,242)(H2,199,201,243)(H2,200,202,244)(H2,203,205,245)(H2,204,206,246)(H2,207,209,247)(H2,208,210,248)(H2,211,213,249)(H2,212,214,250)(H2,215,217,251)(H2,216,218,252)(H2,219,221,253)(H2,220,222,254)(H2,223,225,255)(H2,224,226,256)(H2,227,229,257)(H2,228,230,258)(H2,231,233,259)(H2,232,234,260) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOCCOCCNC(=[O-])NCCOC |
Number of atoms | 678 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363339 |
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.