Molecule Type | amino acid |
Residue Name (RNME) | F179 |
Formula | C35H42N4O12 |
IUPAC InChI Key | MRHGEUQRVMGKFQ-BNVJIGBGSA-N |
IUPAC InChI | InChI=1S/C35H42N4O12/c1-18(32(45)36-4)38-34(47)27(39-33(46)19(2)37-20(3)41)21-15-24(48-22-11-7-5-8-12-22)31(25(16-21)49-23-13-9-6-10-14-23)51-35-30(44)29(43)28(42)26(17-40)50-35/h5-16,18-19,26-30,35,40,42-44H,17H2,1-4H3,(H,36,45)(H,37,41)(H,38,47)(H,39,46)/t18-,19-,26-,27+,28+,29-,30+,35-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H](c1cc(Oc2ccccc2)c(c(c1)Oc1ccccc1)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)[C@@H](NC(=O)C)C)C |
Number of atoms | 93 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701673 |
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 | 0:25:06 (hh:mm:ss) |
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