Molecule Type | heteromolecule |
Residue Name (RNME) | UZ10 |
Formula | C46H44N2O6 |
IUPAC InChI Key | BBKHHDROLQEEMN-QNGWXLTQSA-N |
IUPAC InChI | InChI=1S/C46H44N2O6/c1-3-5-7-12-16-28(17-13-8-6-4-2)47-42(49)33-22-18-29-31-20-24-35-41-36(25-21-32(39(31)41)30-19-23-34(43(47)50)40(33)38(29)30)45(52)48(44(35)51)37(46(53)54)26-27-14-10-9-11-15-27/h9-11,14-15,18-25,28,37H,3-8,12-13,16-17,26H2,1-2H3,(H,53,54)/t37-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)[C@H](C(=O)O)Cc1ccccc1)CCCCCC |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 26463 |
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 | 0:17:23 (hh:mm:ss) |
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