Molecule Type | heteromolecule |
Residue Name (RNME) | U4H9 |
Formula | C26H25BNO4 |
IUPAC InChI Key | IUIMVDYTUQFXLN-XPGPUABOSA-N |
IUPAC InChI | InChI=1S/C26H34BNO4/c1-29-22-8-5-15(12-23(22)30-2)11-21-19-14-24(31-3)26(32-4)25(27)17(19)9-10-28(21)20-7-6-16-13-18(16)20/h5,8-10,14,16-18,20,23H,6-7,11-13,27H2,1-4H3/t16-,17?,18+,20?,23+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=CC=C(C[C@H]1OC)CC1=C2[C@@H](C=CN1[C@H]1[C@H]3[C@@H](CC1)C3)C(=C(C(=C2)OC)OC)B |
Number of atoms | 57 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 313990 |
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 | 1:32:07 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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