Molecule Type | heteromolecule |
Residue Name (RNME) | _UJ5 |
Formula | C61H79O30 |
IUPAC InChI Key | VWBVEXFARPJOPG-ORXFAXISSA-N |
IUPAC InChI | InChI=1S/C61H94O30/c1-47(2,32(62)63)18-49(5,34(66)67)20-51(7,36(70)71)22-53(9,38(74)75)24-55(11,40(78)79)26-57(13,42(82)83)28-59(15,44(86)87)30-61(17,46(90)91)31-60(16,45(88)89)29-58(14,43(84)85)27-56(12,41(80)81)25-54(10,39(76)77)23-52(8,37(72)73)21-50(6,35(68)69)19-48(3,4)33(64)65/h18-31H2,1-17H3,(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t49-,50-,51+,52+,53-,54+,55+,56-,57-,58+,59+,60-,61-/m1/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)(CC(C(=O)O)(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)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C |
Number of atoms | 170 |
Net Charge | -15 |
Forcefield | multiple |
Molecule ID | 16241 |
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 | 0:53:13 (hh:mm:ss) |
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