| Molecule Type | heteromolecule |
| Residue Name (RNME) | RRAC |
| Formula | C244H20O8 |
| IUPAC InChI Key | ZFVQWIQWJBXFCP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C244H20O8/c245-241(246)33-15-31-23-4-3-22-30-14-34(242(247)248)38-27-11-7-20-19-6-10-26-37(33)57-55(31)75-67-47(23)46(22)66-74-54(30)58(38)78-71-51(27)44(20)64-63-43(19)50(26)70-77(57)97-95(75)115-107-87(67)86(66)106-114-94(74)98(78)118-111-91(71)84(64)104-103-83(63)90(70)110-117(97)137-135(115)155-147-127(107)126(106)146-154-134(114)138(118)158-151-131(111)124(104)144-143-123(103)130(110)150-157(137)177-175(155)195-187-167(147)166(146)186-194-174(154)178(158)198-191-171(151)164(144)184-183-163(143)170(150)190-197(177)217-215(195)235-228-207(187)206(186)225-231-212-192-172-152-132-112-92-72-52-28-12-8-24-32-16-36(244(251)252)39-25-9-5-18-17-1-2-21-29-13-35(243(249)250)40(28)60-53(29)73-65-45(21)41(17)61-62-42(18)49(25)69-79-59(39)56(32)76-68(48(24)52)88(92)108-116-96(76)99(79)119-109-89(69)82(62)102-101-81(61)85(65)105-113-93(73)100(80(60)72)120(112)140-133(113)153-145-125(105)121(101)141-142-122(102)129(109)149-159-139(119)136(116)156-148(128(108)132)168(172)188-196-176(156)1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)c1cc2c3c4c1c1ccc5c6c1c1c4c4c7c3c3c8c2ccc2c8c8c9c3c3c7c7c%10c4c4c1c1c6c6c%11c5ccc5c%11c%11c%12c6c6c1c1c4c4c%10c%10c%13c7c7c3c3c9c9c%14c8c8c2cc(C(=O)O)c5c8c%11c%14c2c%12c5c6c6c1c1c4c4c%10c8c%10c%13c%11c7c7c3c3c9c2c2c5c5c6c6c1c1c4c4c8c8c9c%10c%10c%11c%11c7c7c3c2c2c5c3c6c5c1c1c4c4c8c6c8c9c9c%10c%10c%11c%11c7c2c2c3c3c5c5c1c1c4c4c6c6c7c8c8c9c9c%10c%10c%11c2c2c3c3c5c5c1c1c4c4c6c6c%11c7c7c8c8c9c9c%10c2c2c3c3c5c5c1c1c4c4c6c6c%10c%11c%11c7c7c8c8c9c2c2c3c3c5c5c1c1c4c4c6c6c9c%10c%10c%11c%11c7c7c8c2c2c3c3c5c5c1c(c4c(c6)C(=O)O)ccc5c1c3c3c2c7c2c%11c(c%10cc9)c(cc2c3cc1)C(=O)O |
| Number of atoms | 272 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 302660 |
| 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 | 5:57:05 (hh:mm:ss) |
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