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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) | PZBK |
Formula | C168H338N48O72 |
IUPAC InChI Key | UEVMHEFZUIOHGO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C168H338N48O72/c1-241-51-3-169-145(217)171-5-53-243-99-101-245-55-7-173-147(219)175-9-57-247-103-105-249-59-11-177-149(221)179-13-61-251-107-109-253-63-15-181-151(223)183-17-65-255-111-113-257-67-19-185-153(225)187-21-69-259-115-117-261-71-23-189-155(227)191-25-73-263-119-121-265-75-27-193-157(229)195-29-77-267-123-125-269-79-31-197-159(231)199-33-81-271-127-129-273-83-35-201-161(233)203-37-85-275-131-133-277-87-39-205-163(235)207-41-89-279-135-137-281-91-43-209-165(237)211-45-93-283-139-141-285-95-47-213-167(239)215-49-97-287-143-144-288-98-50-216-168(240)214-48-96-286-142-140-284-94-46-212-166(238)210-44-92-282-138-136-280-90-42-208-164(236)206-40-88-278-134-132-276-86-38-204-162(234)202-36-84-274-130-128-272-82-34-200-160(232)198-32-80-270-126-124-268-78-30-196-158(230)194-28-76-266-122-120-264-74-26-192-156(228)190-24-72-262-118-116-260-70-22-188-154(226)186-20-68-258-114-112-256-66-18-184-152(224)182-16-64-254-110-108-252-62-14-180-150(222)178-12-60-250-106-104-248-58-10-176-148(220)174-8-56-246-102-100-244-54-6-172-146(218)170-4-52-242-2/h3-144H2,1-2H3,(H2,169,171,217)(H2,170,172,218)(H2,173,175,219)(H2,174,176,220)(H2,177,179,221)(H2,178,180,222)(H2,181,183,223)(H2,182,184,224)(H2,185,187,225)(H2,186,188,226)(H2,189,191,227)(H2,190,192,228)(H2,193,195,229)(H2,194,196,230)(H2,197,199,231)(H2,198,200,232)(H2,201,203,233)(H2,202,204,234)(H2,205,207,235)(H2,206,208,236)(H2,209,211,237)(H2,210,212,238)(H2,213,215,239)(H2,214,216,240) |
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-])NCCOC |
Number of atoms | 626 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363340 |
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.