Molecule Type | heteromolecule |
Residue Name (RNME) | UK7Y |
Formula | C30H33NO4 |
IUPAC InChI Key | SBEYNIDRRLIXSI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C30H33NO4/c1-3-18-35-27-14-7-24(8-15-27)20-31-21-25(11-4-22-5-12-26(34-2)13-6-22)28-19-23(9-16-29(28)31)10-17-30(32)33/h5-9,12-16,19,21H,3-4,10-11,17-18,20H2,1-2H3,(H,32,33) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCOc1ccc(cc1)Cn1cc(c2c1ccc(c2)CCC(=O)O)CCc1ccc(cc1)OC |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365455 |
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 | 0:08:12 (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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