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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) | SP8J |
Formula | C146H292O66 |
IUPAC InChI Key | QYBLUSBQRWTBAK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C146H292O66/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-146(148)212-145-144-211-143-142-210-141-140-209-139-138-208-137-136-207-135-134-206-133-132-205-131-130-204-129-128-203-127-126-202-125-124-201-123-122-200-121-120-199-119-118-198-117-116-197-115-114-196-113-112-195-111-110-194-109-108-193-107-106-192-105-104-191-103-102-190-101-100-189-99-98-188-97-96-187-95-94-186-93-92-185-91-90-184-89-88-183-87-86-182-85-84-181-83-82-180-81-80-179-79-78-178-77-76-177-75-74-176-73-72-175-71-70-174-69-68-173-67-66-172-65-64-171-63-62-170-61-60-169-59-58-168-57-56-167-55-54-166-53-52-165-51-50-164-49-48-163-47-46-162-45-44-161-43-42-160-41-40-159-39-38-158-37-36-157-35-34-156-33-32-155-31-30-154-29-28-153-27-26-152-25-24-151-23-22-150-21-20-149-19-18-147/h147H,2-145H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC |
Number of atoms | 504 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332356 |
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.