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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) | ED5V |
Formula | C178H350N8O48 |
IUPAC InChI Key | DFZBDELINHXWAI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C178H350N8O48/c1-3-195-107-108-211-139-140-227-156-141-212-124-109-197-96-70-54-38-22-8-14-30-46-62-81-175(191)183-88-103-207-120-135-223-152-167-232-161-146-217-127-112-199-93-67-51-35-19-5-12-28-44-60-79-173(189)181-87-76-102-206-119-134-222-151-166-230-159-144-215-131-116-203-99-73-57-41-25-17-33-49-65-84-178(194)186-91-106-210-123-138-226-155-170-234-163-148-219-129-114-201-95-69-53-37-21-7-11-27-43-59-78-172(188)180-85-74-100-204-117-132-220-149-164-228-157-142-213-125-110-198-97-71-55-39-23-9-15-31-47-63-82-176(192)184-89-104-208-121-136-224-153-168-233-162-147-218-128-113-200-94-68-52-36-20-6-13-29-45-61-80-174(190)182-86-75-101-205-118-133-221-150-165-229-158-143-214-130-115-202-98-72-56-40-24-16-32-48-64-83-177(193)185-90-105-209-122-137-225-154-169-231-160-145-216-126-111-196-92-66-50-34-18-4-10-26-42-58-77-171(187)179-2/h3-170H2,1-2H3,(H,179,187)(H,180,188)(H,181,189)(H,182,190)(H,183,191)(H,184,192)(H,185,193)(H,186,194) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)NCCCOCCOCCOCCOCCOCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)NCCCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)NCCCOCCOCCOCCOCCOCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)NC |
Number of atoms | 584 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335054 |
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.