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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) | N23M |
Formula | C252H294N6O24S3 |
IUPAC InChI Key | FUFSIORQLNPVNB-RXWREMFBSA-N |
IUPAC InChI | InChI=1S/C252H309N6O24S3/c1-6-152-109-158-53-60-177(261)99-149-43-67-194-208(105-149)193-72-65-183(132-210(193)219-140-284-139-218(194)219)276-89-19-9-7-8-12-27-144-30-24-36-176(260)35-14-10-13-32-154-96-147(106-222-189(154)82-86-253-222)31-25-94-283-95-87-258-175-59-70-195-214-126-174-127-216-239-198(77-80-226(239)267)199-69-57-164-114-168-121-203-157(49-50-161-125-229-170(123-204(161)203)119-185(280-229)129-179(263)98-144)111-172-110-156-51-52-163-113-167-118-182(278-93-85-225(266)169-115-165(58-68-190(156)237(172)251(272)273)245-213(122-169)211-102-146(44-79-221(211)257-245)42-66-187(152)209-131-180(264)130-205(158)209)64-71-188(167)212-133-233-252(4)135-232(142(3)244(252)236(163)212)279-90-21-20-88-275-91-83-143(46-81-228(282-231(246(214)256-174)134-230(195)274-5)153-54-61-181(62-55-153)277-92-84-191(168)249-238(164)243(199)250(216)285-249)40-47-159-112-171-116-166(34-23-29-145(108-234(269)270)28-22-26-141(2)224(265)39-16-11-15-38-192-197-74-73-196-186-37-18-17-33-155(186)124-223-2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1C[C@@H](O)[C@@H]2CC[C@H](C2)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H]4C[C@H]4[C@H]3[C@H]3[C@@]2(C)C[C@H]([C@H]3C)OCCCCOCC[C@H]2CCc3c6cc7ccc(C[C@@H](Cc8cc9c(C1)c[nH]c9cc8)O)cc7c1ccc7c(c61)c(c3)cc(c7O)CCC[C@@H](CCC[C@H](C)[C@H](O)CCCCCc1c3C[C@H]6CCc7c(cc8O[C@@H](CC2)[C@@H]2CC[C@H](CC2)OCCc2c(C[C@@H]9[C@@H]%10C[C@H]%11C[C@H](CC4)[C@@H](CCc4cc([C@@H](CCO5)O)cc5c4[nH]c4c5cc(cc4)CCc4c(CC)cc(c5c4C[C@H](C5)O)CC[C@@H](O)C[C@H]4CCc5c(C4)c4ccc(OCCCCCCC[C@H](C[C@@H](C[C@@H]%12C[C@H]%13C[C@@H]9[C@H](CC%10)C[C@@H]%13O%12)O)CCC[C@H](O)CCCCCc9cc(CCCSCCN6c3c3C=[N]=C6c%10c3c1ccc%10[C@@H]1C(=C6)CCCC1)cc1c9cc[nH]1)cc4c1c5csc1)[C@@H]%11C(=O)O)cc1ccc3c4c1c2sc4c(Cc1[nH]c8c7c1)c1c3CC[C@@H]1O)OC)CC(=O)O |
Number of atoms | 579 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 300874 |
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.