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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) | YX4W |
Formula | C200H262O60S40 |
IUPAC InChI Key | OPFPQKVVPJTROA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C200H322O60S40/c201-281(202,203)103-61-21-1-41-81-143-123-163(262-142-143)183-145(83-43-3-23-63-105-283(207,208)209)125-165(264-183)185-147(85-45-5-25-65-107-285(213,214)215)127-167(266-185)187-149(87-47-7-27-67-109-287(219,220)221)129-169(268-187)189-151(89-49-9-29-69-111-289(225,226)227)131-171(270-189)191-153(91-51-11-31-71-113-291(231,232)233)133-173(272-191)193-155(93-53-13-33-73-115-293(237,238)239)135-175(274-193)195-157(95-55-15-35-75-117-295(243,244)245)137-177(276-195)197-159(97-57-17-37-77-119-297(249,250)251)139-179(278-197)199-161(99-59-19-39-79-121-299(255,256)257)141-181(280-199)200-162(100-60-20-40-80-122-300(258,259)260)140-180(279-200)198-160(98-58-18-38-78-120-298(252,253)254)138-178(277-198)196-158(96-56-16-36-76-118-296(246,247)248)136-176(275-196)194-156(94-54-14-34-74-116-294(240,241)242)134-174(273-194)192-154(92-52-12-32-72-114-292(234,235)236)132-172(271-192)190-152(90-50-10-30-70-112-290(228,229)230)130-170(269-190)188-150(88-48-8-28-68-110-288(222,223)224)128-168(267-188)186-148(86-46-6-26-66-108-286(216,217)218)126-166(265-186)184-146(84-44-4-24-64-106-284(210,211)212)124-164(263-184)182-144(101-102-261-182)82-42-2-22-62-104-282(204,205)206/h101-102,123-142,201-260H,1-100,103-122H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OS(CCCCCCc1cc(sc1c1scc(c1)CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sc(cc1CCCCCCS(O)(O)O)c1sccc1CCCCCCS(O)(O)O)(O)O |
Number of atoms | 562 |
Net Charge | -20 |
Forcefield | multiple |
Molecule ID | 363893 |
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.