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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) | CBYU |
Formula | C251H385N7O13S3 |
IUPAC InChI Key | VQOUVJMIHRTOGL-XASYUEQUSA-N |
IUPAC InChI | InChI=1S/C251H388N7O13S3/c1-26-31-79-114-192(116-92-93-117-193(157-187(19)259)119-102-120-194-134-136-198-149-178(10)133-135-199(198)158-194)115-81-65-54-52-58-72-90-131-228-237-190(22)204(30-5)233(271-145-138-201-162-218-216-165-230(269-143-28-3)182(14)153-209(216)189(21)211(244(218)254-201)151-177(9)111-100-109-175(7)107-98-105-174(6)106-99-108-176(8)110-101-112-180(12)250(265)266)168-220(237)226(255-228)132-104-148-273-147-97-77-62-51-45-50-60-74-94-141-258-142-95-75-61-59-67-85-124-203(267-24)125-86-68-63-71-88-128-207-212-155-185(17)246(262)191(23)210(212)164-221-236-184(16)156-234-240(245(236)257-243(207)221)223-152-181(13)224-172-253-227(239(224)249(223)274-234)130-91-78-84-122-197-161-214-215-163-202(252-173-225(215)232(268-25)167-219(214)247(263)188(197)20)150-179(11)170-251(140-137-195(171-251)118-82-73-76-96-146-272)139-103-121-196-159-200(229(260)160-196)123-83-66-55-47-42-38-34-36-40-44-49-57-70-89-129-208-213-154-183(15)231(270-144-29-4)166-217(213)238-205(126-32-27-2)206 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SCCCCCC[C@@H]1CC[C@]2(C1)CCC[C@H]1C[C@H]([C@H](C1)CCCCCCCCCCCCCCCCc1c(O)c3c4cc([nH]c4c(c(c3c3c1cc(C)c(c3)OCCC)CCCC)CCCCCCCCCCCCCCCC[C@@H](N(CCCCCCCC[C@H](CCCCCCCc1c3[nH]c4c5c6c(c7c(CCCCCc8cc9c%10CC(=[N]=Cc%10c(OC)cc9c(c8C)O)C[C@@H](C2)C)[nH]cc7c(c6)C)sc5cc(c4c3cc2c1cc(c(c2C)O)C)C)OC)CCCCCCCCCCCSCCCc1[nH]c(c2c1cc(OCCc1cc3c([nH]1)c(C[C@H](CCC[C@H](CCC[C@H](CCC[C@@H](CCC[C@@H](C(=O)O)C)C)C)C)C)c(c1c3cc(OCCC)c(c1)C)C)c(c2C)CC)CCCCCCCCC[C@H](CCCC[C@H](C[C@@H](O)C)CCC[C@@H]1CC[C@H]2[C@@H](C1)CC[C@H](C2)C)CCCCC)C)O)O |
Number of atoms | 659 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 300873 |
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.