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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) | R5RZ |
Formula | C178H356O82 |
IUPAC InChI Key | VOUBGEYWTDTVOI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C178H356O82/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-178(180)260-177-176-259-175-174-258-173-172-257-171-170-256-169-168-255-167-166-254-165-164-253-163-162-252-161-160-251-159-158-250-157-156-249-155-154-248-153-152-247-151-150-246-149-148-245-147-146-244-145-144-243-143-142-242-141-140-241-139-138-240-137-136-239-135-134-238-133-132-237-131-130-236-129-128-235-127-126-234-125-124-233-123-122-232-121-120-231-119-118-230-117-116-229-115-114-228-113-112-227-111-110-226-109-108-225-107-106-224-105-104-223-103-102-222-101-100-221-99-98-220-97-96-219-95-94-218-93-92-217-91-90-216-89-88-215-87-86-214-85-84-213-83-82-212-81-80-211-79-78-210-77-76-209-75-74-208-73-72-207-71-70-206-69-68-205-67-66-204-65-64-203-63-62-202-61-60-201-59-58-200-57-56-199-55-54-198-53-52-197-51-50-196-49-48-195-47-46-194-45-44-193-43-42-192-41-40-191-39-38-190-37-36-189-35-34-188-33-32-187-31-30-186-29-28-185-27-26-184-25-24-183-23-22-182-21-20-181-19-18-179/h179H,2-177H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC |
Number of atoms | 616 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332365 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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.