Molecule Type | heteromolecule |
Residue Name (RNME) | 8MEI |
Formula | C33H44N2O6S |
IUPAC InChI Key | HMWZBXMPHRCGAR-HIMBURTISA-N |
IUPAC InChI | InChI=1S/C33H44N2O6S/c1-7-8-9-13-24(5)30(36)40-20-21-41-32(38)28-25(6)34-33(42)35-29(28)26-14-16-27(17-15-26)31(37)39-19-18-23(4)12-10-11-22(2)3/h11,14-18,29H,5,7-10,12-13,19-21H2,1-4,6H3,(H2,34,35,42)/b23-18-/t29-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC(=C)C(=O)OCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C |
Number of atoms | 86 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371253 |
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 | 0:16:11 (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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