Molecule Type | heteromolecule |
Residue Name (RNME) | 3G6M |
Formula | C31H80N3O13Si5 |
IUPAC InChI Key | KDDAZPSNFZKGEU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H80N3O13Si5/c1-19-40-51(41-20-2,44-48(35-14,36-15)29-23-26-32(5,6)7)46-50(39-18,31-25-28-34(11,12)13)47-52(42-21-3,43-22-4)45-49(37-16,38-17)30-24-27-33(8,9)10/h19-31H2,1-18H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[O+8][Si+8]([O+8][Si@+8]([O+8][Si+8]([O+8][Si+8]([C+8][C+8][C+8][N+]([C+8])([C+8])[C+8])([O+8]C)[O+8]C)([O+8]CC)[O+8]CC)([C+8][C+8][C+8][N+8]([C+8])([CH+8])[C+8])[O+8]C)([O+8][Si@+8]([C+8][C+8][C+8][N+]([C+8])([C+8])[C+8])([O+8]C)OC)[O+8]CC |
Number of atoms | 132 |
Net Charge | 3 |
Forcefield | multiple |
Molecule ID | 701625 |
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 | 0:16:01 (hh:mm:ss) |
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