Molecule Type | heteromolecule |
Residue Name (RNME) | VF3I |
Formula | C36H68O3 |
IUPAC InChI Key | NJCOBNDMLMHMRN-KMACAYMPSA-N |
IUPAC InChI | InChI=1S/C36H68O3/c1-13-36(12,33-22-34(37)39-35(33)38)23-32(11)21-31(10)20-30(9)19-29(8)18-28(7)17-27(6)16-26(5)15-25(4)14-24(2)3/h24-33H,13-23H2,1-12H3/t25-,26+,27-,28-,29-,30-,31-,32-,33-,36-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@]([C@H]1CC(=O)OC1=O)(C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@H](CC(C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 107 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598184 |
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 | 0:07:09 (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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