Molecule Type | heteromolecule |
Residue Name (RNME) | YGOY |
Formula | C71H124N5O45 |
IUPAC InChI Key | FUNVLESXEVUOTP-NXCLEJOPSA-N |
IUPAC InChI | InChI=1S/C71H129N5O45/c1-5-9-13-100-23-38(79)18-72-52-59(95)63(43(109-67(52)99)28-105-33-48(85)86)114-119-70-55(75-20-40(81)25-102-15-11-7-3)62(98)66(46(112-70)31-108-36-51(91)92)117-120-69-54(73-17-37(78)22-77)60(96)64(44(111-69)29-106-34-49(87)88)116-121-71-56(76-21-41(82)26-103-16-12-8-4)61(97)65(45(113-71)30-107-35-50(89)90)115-118-68-53(74-19-39(80)24-101-14-10-6-2)58(94)57(93)42(110-68)27-104-32-47(83)84/h37-46,52-82,93-99H,5-36H2,1-4H3,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCOC[C@H](CN[C@H]1[C@H](OO[C@@H]2[C@@H](COCC(=O)O)O[C@H]([C@@H]([C@H]2O)NC[C@@H](COCCCC)O)O)O[C@@H]([C@H]([C@@H]1O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](CO)O)O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](COCCCC)O)O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](COCCCC)O)O)O)COCC(=O)O)O |
Number of atoms | 245 |
Net Charge | -5 |
Forcefield | multiple |
Molecule ID | 613252 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
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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 | 3:59:09 (hh:mm:ss) |
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