Molecule Type | heteromolecule |
Residue Name (RNME) | _UE1 |
Formula | C51H74O20 |
IUPAC InChI Key | VTWSYLABMNYECL-UKZRPRARSA-N |
IUPAC InChI | InChI=1S/C51H84O20/c1-13-42(11,32(52)53)23-44(15-3,34(56)57)25-46(17-5,36(60)61)27-48(19-7,38(64)65)29-50(21-9,40(68)69)31-51(22-10,41(70)71)30-49(20-8,39(66)67)28-47(18-6,37(62)63)26-45(16-4,35(58)59)24-43(12,14-2)33(54)55/h13-31H2,1-12H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t42-,43+,44-,45-,46+,47+,48-,49-,50+,51+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[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)CC)CC)CC)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)CC)CC)CC)CC |
Number of atoms | 145 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 16057 |
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 | 0:35:11 (hh:mm:ss) |
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