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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) | VRKI |
Formula | C142H288N58O28 |
IUPAC InChI Key | QYMWEDAKQRTCGD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C142H288N58O28/c143-29-45-159-115(201)1-73-187(74-2-116(202)160-46-30-144)101-61-175-131(217)17-89-195(90-18-132(218)176-62-102-188(75-3-117(203)161-47-31-145)76-4-118(204)162-48-32-146)109-69-183-139(225)25-97-199(98-26-140(226)184-70-110-196(91-19-133(219)177-63-103-189(77-5-119(205)163-49-33-147)78-6-120(206)164-50-34-148)92-20-134(220)178-64-104-190(79-7-121(207)165-51-35-149)80-8-122(208)166-52-36-150)113-114-200(99-27-141(227)185-71-111-197(93-21-135(221)179-65-105-191(81-9-123(209)167-53-37-151)82-10-124(210)168-54-38-152)94-22-136(222)180-66-106-192(83-11-125(211)169-55-39-153)84-12-126(212)170-56-40-154)100-28-142(228)186-72-112-198(95-23-137(223)181-67-107-193(85-13-127(213)171-57-41-155)86-14-128(214)172-58-42-156)96-24-138(224)182-68-108-194(87-15-129(215)173-59-43-157)88-16-130(216)174-60-44-158/h1-114,143-158H2,(H,159,201)(H,160,202)(H,161,203)(H,162,204)(H,163,205)(H,164,206)(H,165,207)(H,166,208)(H,167,209)(H,168,210)(H,169,211)(H,170,212)(H,171,213)(H,172,214) |
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)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN |
Number of atoms | 516 |
Net Charge | 16 |
Forcefield | multiple |
Molecule ID | 309688 |
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.