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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) | 93UW |
Formula | C208H242O108P16 |
IUPAC InChI Key | IBFUKUPUCVVDFB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C208H274O108P16/c1-150-23-4-24-151(190(150)282-107-103-277-99-95-273-91-87-269-83-79-265-75-71-261-67-63-209)143-158-31-8-39-167(194(158)286-112-128-302-318(216,217)218)174-48-17-56-183(203(174)295-121-137-311-327(243,244)245)184-57-18-49-176(204(184)296-122-138-312-328(246,247)248)169-41-10-33-160(196(169)288-114-130-304-320(222,223)224)146-154-27-6-28-155(192(154)284-109-105-279-101-97-275-93-89-271-85-81-267-77-73-263-69-65-211)147-162-35-12-43-171(198(162)290-116-132-306-322(228,229)230)178-52-21-60-187(207(178)299-125-141-315-331(255,256)257)188-61-22-53-180(208(188)300-126-142-316-332(258,259)260)173-45-14-37-164(200(173)292-118-134-308-324(234,235)236)149-157-30-7-29-156(193(157)285-110-106-280-102-98-276-94-90-272-86-82-268-78-74-264-70-66-212)148-163-36-13-44-172(199(163)291-117-133-307-323(231,232)233)179-51-20-59-186(206(179)298-124-140-314-330(252,253)254)185-58-19-50-177(205(185)297-123-139-313-329(249,250)251)170-42-11-34-161(197(170)289-115-131-305-321(225,226)227)145-153-26-5-25-152(191(153)283-108-104-278-100-96-274-92-88-270-84-80-266-76-72-262-68-64-210)144-159-32-9-40-168(195(159)287-113-129-303-319(219,220)221)175-47-16-55-182(202(175)294-120-136-310-326(240,241)242)181-54-15-46-166(201(181)293-119-135-309-325(237,238)239)165-38-2-3-62-189(165)281-111-127-301-317(213,214)215/h2-62,209-212H,63-149H2,1H3,(H2,213,214,215)(H2,216,217,218)(H2,219,220,221)(H2,222,223,224)(H2,225,226,227)(H2,228,229,230)(H2,231,232,233)(H2,234,235,236)(H2,237,238,239)(H2,240,241,242)(H2,243,244,245)(H2,246,247,248)(H2,249,250,251)(H2,252,253,254)(H2,255,256,257)(H2,258,259,260) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)Cc1cccc(c1OCCOCCOCCOCCOCCOCCO)C)Cc1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)Cc1cccc(c1OCCOCCOCCOCCOCCOCCO)Cc1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)Cc1cccc(c1OCCOCCOCCOCCOCCOCCO)Cc1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1cccc(c1OCCOP(=O)(O)O)c1ccccc1OCCOP(=O)(O)O |
Number of atoms | 574 |
Net Charge | -32 |
Forcefield | multiple |
Molecule ID | 919180 |
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.