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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) | 7U1V |
Formula | C234H263N5O14S2 |
IUPAC InChI Key | XTXWYYKKPWAOHP-CYKFYPLSSA-N |
IUPAC InChI | InChI=1S/C234H266N5O14S2/c1-8-29-137-37-25-39-139-108-186-197(117-176(137)139)237-195-77-73-171-168(209(186)195)64-53-133-51-61-160-138-38-26-41-146(233(241)242)102-150-110-187-199(78-79-203-215(187)221-163(150)65-58-149(232(221)255-203)120-245-86-22-17-30-126(3)9-2)247-87-23-18-31-127(4)46-47-134-54-63-164-165-62-52-132-33-24-45-173-180(106-138)181(179(160)95-133)116-188-202(123-252-228(173)188)253-231-211-169(71-74-193-174(211)72-75-194-212-192(227(171)240)122-250-200(212)80-83-234(193,194)7)172-44-15-13-32-131-50-60-158(128(5)92-131)129(6)93-135-49-56-143-99-152-103-153-101-145-40-27-42-147-119-244-85-19-10-12-35-140-107-183-166(184-111-154(223-220(184)222-210(183)178(140)115-185-159-43-16-14-36-141(159)112-198(239-223)214(185)222)100-142-59-76-196-213-161(142)68-70-175-218(213)225(238-196)190-98-136(125-254-124-134)94-155-118-235-224(175)207(155)190)82-91-246-157-105-151(104-156-113-191-226(236-156)219(182(165)96-132)217-167(164)66-57-148-121-251-229(191)208(148)217)201(114-157)248 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCc1cccc2c1cc1[nH]c3c(c1c2)c1CC[C@@H]2CC[C@@H]4[C@@H](C2)[C@@H]2C[C@@H]5[C@@H]6CO[C@H]5[C@H]5[C@H]2C[C@H]4CCC[C@H](Cc2cc4c(OCCCC[C@H](CC[C@H]7CCc8c9ccc(CCC5)cc9c5c9[nH]c(cc9c9c%10c5c8ccc%10co9)C[C@H]5C[C@@H]8C[C@@H]5OCCC[C@H]5CCOCCCCCO[C@H]9[C@H]([C@H]%10[C@@H]%11CC[C@H]%12[C@@H]%13[C@H]([C@H](c1cc3)O)CO[C@H]%13CC[C@]%12(C)[C@H]%11CC[C@@H]%10[C@@H]9CCCC[C@H]1CC[C@@H]([C@H](C1)C)[C@H](C)Cc1ccc3c(c1)c1ccc9c(CC5)cc5[C@H]%10[C@H](CCC[C@H]%10Cc%10c5c9c1c(c3)c%10)COCCCCC[C@@H]1Cc3c(CCO8)c5C[C@H](C8=[N]=C9c%10c(c58)c3c1cc%10c1c(C9)cccc1)Cc1c3c5c8c(c9C[C@@H](CSC7)Cc7c[nH]c(c97)c8cc3)[nH]c5cc1)O6)C)ccc1c4c3c2ccc(c3s1)COCCCC[C@@H](CC)C)C(=O)O |
Number of atoms | 518 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 300875 |
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.