| Molecule Type | heteromolecule |
| Residue Name (RNME) | 8QAV |
| Formula | C195H202F6N6O9S6 |
| IUPAC InChI Key | UGFHLMIHXRVXBL-MLBVEURHSA-N |
| IUPAC InChI | InChI=1S/C195H202F6N6O9S6/c1-13-25-37-49-55-67-127-78-90-136(91-79-127)195(135-88-76-126(77-89-135)66-54-42-30-18-6)157-103-142-138(99-150(157)188-159(195)114-171(221-188)191-185(215-96-60-47-35-23-11)182(212-93-57-44-32-20-8)168(218-191)111-153-174(129(118-204)119-205)144-105-162(197)165(200)108-147(144)179(153)209)176-137-98-149-156(194(133-84-72-124(73-85-133)64-52-40-28-16-4,134-86-74-125(75-87-134)65-53-41-29-17-5)158-113-170(220-187(149)158)190-184(214-95-59-46-34-22-10)181(211-92-56-43-31-19-7)167(217-190)110-152-173(128(116-202)117-203)143-104-161(196)164(199)107-146(143)178(152)208)102-141(137)177(142)139-100-151-155(101-140(139)176)193(131-80-68-122(69-81-131)62-50-38-26-14-2,132-82-70-123(71-83-132)63-51-39-27-15-3)160-115-172(222-189(151)160)192-186(216-97-61-48-36-24-12)183(213-94-58-45-33-21-9)169(219-192)112-154-175(130(120-206)121-207)145-106-163(198)166(201)109-148(145)180(154)210/h68-91,98-115,176-177H,13-67,92-97H2,1-12H3/b152-110-,153-111-,154-112-/t176-,177+,195-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCCCOc1c(OCCCCCC)c(sc1/C=C/1\C(=O)c2c(C1=C(C#N)C#N)cc(F)c(F)c2)c1cc2c(s1)c1c(C2(c2ccc(cc2)CCCCCC)c2ccc(cc2)CCCCCC)cc2c(c1)[C@@H]1c3c(cc4c(c3)c3sc(cc3[C@]4(c3ccc(cc3)CCCCCC)c3ccc(cc3)CCCCCCC)c3c(OCCCCCC)c(OCCCCCC)c(s3)/C=C\3/C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)[C@H]2c2c1cc1c(c2)c2c(C1(c1ccc(cc1)CCCCCC)c1ccc(cc1)CCCCCC)cc(s2)c1c(OCCCCCC)c(OCCCCCC)c(s1)/C=C\1/C(=O)c2c(C1=C(C#N)C#N)cc(F)c(F)c2 |
| Number of atoms | 424 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 369729 |
| 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 | 1 day, 3:36:08 (hh:mm:ss) |
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