Molecule Type | heteromolecule |
Residue Name (RNME) | RD4C |
Formula | C121H160O60 |
IUPAC InChI Key | AKHAGUACBSWELK-ACQZJKNUSA-N |
IUPAC InChI | InChI=1S/C121H184O60/c1-92(2,62(122)123)33-94(5,64(126)127)35-96(7,66(130)131)37-98(9,68(134)135)39-100(11,70(138)139)41-102(13,72(142)143)43-104(15,74(146)147)45-106(17,76(150)151)47-108(19,78(154)155)49-110(21,80(158)159)51-112(23,82(162)163)53-114(25,84(166)167)55-116(27,86(170)171)57-118(29,88(174)175)59-120(31,90(178)179)61-121(32,91(180)181)60-119(30,89(176)177)58-117(28,87(172)173)56-115(26,85(168)169)54-113(24,83(164)165)52-111(22,81(160)161)50-109(20,79(156)157)48-107(18,77(152)153)46-105(16,75(148)149)44-103(14,73(144)145)42-101(12,71(140)141)40-99(10,69(136)137)38-97(8,67(132)133)36-95(6,65(128)129)34-93(3,4)63(124)125/h33-61H2,1-32H3,(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)/t94-,95-,96+,97+,98-,99-,100+,101+,102-,103-,104+,105+,106-,107-,108+,109+,110-,111-,112+,113+,114-,115-,116+,117+,118-,119-,120+,121+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@](C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 341 |
Net Charge | -24 |
Forcefield | multiple |
Molecule ID | 687373 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 2:44:12 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted