| Molecule Type | heteromolecule |
| Residue Name (RNME) | RE4I |
| Formula | C204H194O32S8 |
| IUPAC InChI Key | SNTBLIKHTLKDNP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C204H194O32S8/c1-205-159-87-127-59-135-95-183(229-25)143(103-175(135)221-17)67-145-105-177(223-19)137(97-185(145)231-27)61-129-89-161(207-3)121(81-169(129)215-11)53-113-71-151(191-35-33-49-237-191)111(51-119(159)79-167(127)213-9)73-153(113)193-37-43-199(239-193)201-45-39-195(241-201)155-75-117-57-125-85-173(219-15)133(93-165(125)211-7)65-141-101-189(235-31)149(109-181(141)227-23)69-147-107-179(225-21)139(99-187(147)233-29)63-131-91-163(209-5)123(83-171(131)217-13)55-115(155)77-157(117)197-41-47-203(243-197)204-48-42-198(244-204)158-78-116-56-124-84-172(218-14)132(92-164(124)210-6)64-140-100-188(234-30)148(108-180(140)226-22)70-150-110-182(228-24)142(102-190(150)236-32)66-134-94-166(212-8)126(86-174(134)220-16)58-118(158)76-156(116)196-40-46-202(242-196)200-44-38-194(240-200)154-74-112-52-120-80-168(214-10)128(88-160(120)206-2)60-136-96-184(230-26)144(104-176(136)222-18)68-146-106-178(224-20)138(98-186(146)232-28)62-130-90-162(208-4)122(82-170(130)216-12)54-114(154)72-152(112)192-36-34-50-238-192/h33-50,71-110H,51-70H2,1-32H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1cc2Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(cc3OC)Cc3c(cc(Cc4c(cc(Cc1cc2OC)c(c4)c1ccc(s1)c1ccc(s1)c1cc2Cc4cc(OC)c(cc4OC)Cc4cc(OC)c(cc4OC)Cc4c(cc(Cc5c(cc(Cc1cc2c1ccc(s1)c1ccc(s1)c1cc2Cc6cc(OC)c(cc6OC)Cc6cc(OC)c(cc6OC)Cc6c(cc(Cc7c(cc(Cc1cc2c1cccs1)c(OC)c7)OC)c(OC)c6)OC)c(OC)c5)OC)c(OC)c4)OC)c1ccc(s1)c1ccc(s1)c1cc2Cc4cc(OC)c(cc4OC)Cc4cc(OC)c(cc4OC)Cc4c(cc(Cc5c(cc(Cc1cc2c1cccs1)c(OC)c5)OC)c(OC)c4)OC)c(OC)c3)OC |
| Number of atoms | 438 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 363424 |
| Visibility | Public |
| Molecule Tags |
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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 | Completed |
| Total Processing Time | 19:58:20 (hh:mm:ss) |
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