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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) | SYT6 |
Formula | C188H306N24O56 |
IUPAC InChI Key | GNGVUVRRDHACNU-GZLFHEICSA-N |
IUPAC InChI | InChI=1S/C188H322N24O56/c1-18-134(213)205-129-206-135(214)71-67-95-175(4,160(255)191-103-53-21-37-77-144(225)226)119-183(12,168(263)199-111-61-29-45-85-152(241)242)126-186(15,171(266)202-114-64-32-48-88-155(247)248)122-178(7,163(258)194-106-56-24-40-80-147(231)232)99-92-140(219)211-131-208-137(216)73-69-97-177(6,162(257)193-105-55-23-39-79-146(229)230)121-185(14,170(265)201-113-63-31-47-87-154(245)246)128-188(17,173(268)204-116-66-34-50-90-157(251)252)124-180(9,165(260)196-108-58-26-42-82-149(235)236)100-93-141(220)212-132-209-138(217)74-70-96-176(5,161(256)192-104-54-22-38-78-145(227)228)120-184(13,169(264)200-112-62-30-46-86-153(243)244)127-187(16,172(267)203-115-65-33-49-89-156(249)250)123-179(8,164(259)195-107-57-25-41-81-148(233)234)98-91-139(218)210-130-207-136(215)72-68-94-174(3,159(254)190-102-52-20-36-76-143(223)224)118-182(11,167(262)198-110-60-28-44-84-151(239)240)125-181(10,166(261)197-109-59-27-43-83-150(237)238)117-133(2)158(253)189-101-51-19-35-75-142(221)222/h133H,18-132H2,1-17H3,(H,189,253)(H,190,254)(H,191,255)(H,192,256)(H,193,257)(H,194,258)(H,195,259)(H,196,260)(H,197,261)(H,198,262)(H,199,263)(H,200,264)(H,201,265)(H,202,266)(H,203,267)(H,204,268)(H,205,213)(H,206,214)(H,207,215)(H,208,216)(H,209,217)(H,210,218)(H,211,219)(H,212,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)/t133-,174-,175-,176-,177-,178+,179+,180+,181+,182-,183-,184-,185-,186+,187+,188+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC(=O)NCNC(=O)CCC[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(CCC(=O)NCNC(=O)CCC[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(CCC(=O)NCNC(=O)CCC[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(CCC(=O)NCNC(=O)CCC[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@@](C(=O)NCCCCCC(=O)[O-])(C[C@H](C(=O)NCCCCCC(=O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 574 |
Net Charge | -16 |
Forcefield | multiple |
Molecule ID | 844002 |
Visibility | Public |
Molecule Tags |
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