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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) | L6TU |
Formula | C200H322O80 |
IUPAC InChI Key | ROHFHIKKGOQRJA-MPBUQTOMSA-N |
IUPAC InChI | InChI=1S/C200H322O80/c1-121(122(201)241-42)82-163(4,124(203)243-44)84-165(6,126(205)245-46)86-167(8,128(207)247-48)88-169(10,130(209)249-50)90-171(12,132(211)251-52)92-173(14,134(213)253-54)94-175(16,136(215)255-56)96-177(18,138(217)257-58)98-179(20,140(219)259-60)100-181(22,142(221)261-62)102-183(24,144(223)263-64)104-185(26,146(225)265-66)106-187(28,148(227)267-68)108-189(30,150(229)269-70)110-191(32,152(231)271-72)112-193(34,154(233)273-74)114-195(36,156(235)275-76)116-197(38,158(237)277-78)118-199(40,160(239)279-80)120-200(41,161(240)280-81)119-198(39,159(238)278-79)117-196(37,157(236)276-77)115-194(35,155(234)274-75)113-192(33,153(232)272-73)111-190(31,151(230)270-71)109-188(29,149(228)268-69)107-186(27,147(226)266-67)105-184(25,145(224)264-65)103-182(23,143(222)262-63)101-180(21,141(220)260-61)99-178(19,139(218)258-59)97-176(17,137(216)256-57)95-174(15,135(214)254-55)93-172(13,133(212)252-53)91-170(11,131(210)250-51)89-168(9,129(208)248-49)87-166(7,127(206)246-47)85-164(5,125(204 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@](C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(CC(C(=O)OC)(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)(C[C@H](C(=O)OC)C)C |
Number of atoms | 602 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 331159 |
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.