| Molecule Type | heteromolecule |
| Residue Name (RNME) | FR19 |
| Formula | C144H50F8O8S32 |
| IUPAC InChI Key | WLUIYOGATVWBPZ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C144H50F8O8S32/c145-51-28-97(167-39-51)109-59-35-93(182-130(59)105(55-25-27-166-129(55)109)78-17-21-101(149)178-78)74-7-14-87(175-74)142-118-115(123(155)65-45-162-48-68(65)126(118)158)139(190-142)84-11-4-71(172-84)91-33-57-107(80-19-23-103(151)180-80)132-61(111(135(57)187-91)99-30-53(147)41-169-99)37-95(184-132)76-9-16-89(177-76)144-120-117(125(157)67-47-164-50-70(67)128(120)160)141(192-144)86-13-6-73(174-86)92-34-58-108(81-20-24-104(152)181-81)133-62(112(136(58)188-92)100-31-54(148)42-170-100)38-96(185-133)77-8-15-88(176-77)143-119-116(124(156)66-46-163-49-69(66)127(119)159)140(191-143)85-12-5-72(173-85)90-32-56-106(79-18-22-102(150)179-79)131-60(110(134(56)186-90)98-29-52(146)40-168-98)36-94(183-131)75-3-10-83(171-75)138-114-113(137(189-138)82-2-1-26-165-82)121(153)63-43-161-44-64(63)122(114)154/h1-50H |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | c1cc(sc1c1sc(c2sc(cc2)c2sc3c(c4cc(sc4c(c3c2)c2sc(F)cc2)c2sc(cc2)c2sc(c3sc(cc3)c3sc4c(c5c(sc(c5)c5sc(cc5)c5sc(c6sc(cc6)c6sc7c(c8cc(sc8c(c7c6)c6sc(F)cc6)c6sc(cc6)c6sc(c7c6C(=O)c6cscc6C7=O)c6sccc6)c6scc(F)c6)c6c5C(=O)c5c(C6=O)csc5)c(c4c3)c3sc(F)cc3)c3scc(F)c3)c3c2C(=O)c2c(C3=O)csc2)c2scc(F)c2)c2c1C(=O)c1c(C2=O)csc1)c1sc2c(c(c3sccc3c2c2sc(F)cc2)c2scc(F)c2)c1 |
| Number of atoms | 242 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 304172 |
| 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 | 7:00:17 (hh:mm:ss) |
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