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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) | E9XP |
Formula | C155H311N62O31 |
IUPAC InChI Key | OBRHCAJULOVGPZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C155H314N62O31/c1-2-125(218)186-65-110-203(92-17-140(233)193-72-117-210(98-25-148(241)195-74-119-212(94-19-142(235)187-66-111-204(80-3-126(219)172-49-33-156)81-4-127(220)173-50-34-157)95-20-143(236)188-67-112-205(82-5-128(221)174-51-35-158)83-6-129(222)175-52-36-159)99-26-149(242)196-75-120-213(96-21-144(237)189-68-113-206(84-7-130(223)176-53-37-160)85-8-131(224)177-54-38-161)97-22-145(238)190-69-114-207(86-9-132(225)178-55-39-162)87-10-133(226)179-56-40-163)93-18-141(234)194-73-118-211-100-27-150(243)197-76-121-214(102-23-146(239)191-70-115-208(88-11-134(227)180-57-41-164)89-12-135(228)181-58-42-165)104-29-152(245)199-78-123-216(106-15-138(231)184-61-45-168)108-31-154(201-63-47-170)247-248-155(202-64-48-171)32-109-217(107-16-139(232)185-62-46-169)124-79-200-153(246)30-105-215(122-77-198-151(244)28-101-211)103-24-147(240)192-71-116-209(90-13-136(229)182-59-43-166)91-14-137(230)183-60-44-167/h154-155,201-202H,2-124,156-171H2,1H3,(H,172,219)(H,173,220)(H,174,221)(H,175,222)(H,176,223)(H,177,224)(H,178,225)(H,179,226)(H,180,227)(H,181,228)(H,182,229)(H,183,230)(H,184,231)(H,185,232)(H,186,218)(H,187,235)(H,188,236)(H,189,237)(H,190,238)(H,191,239)(H,192,240)(H,193,233)(H,194,234)(H,195,241)(H,196,242)(H,197,243)(H,198,244)(H,199,245)(H,200,246) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCNC(=O)CCN(CCC(=O)NCCN)CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCNC(=O)CCN(CCC(=O)NCCN1CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CC[C@H](NCCN)OO[C@@H](CCN(CCNC(=O)CCN(CCNC(=O)CC1)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN)NCCN)CCNC(=O)CC |
Number of atoms | 559 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335558 |
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.