Molecule Type | heteromolecule |
Residue Name (RNME) | N42L |
Formula | C25H32O3 |
IUPAC InChI Key | WATHJPOZULTFOU-MXVIHJGJSA-N |
IUPAC InChI | InChI=1S/C25H32O3/c1-3-5-19-6-8-20(9-7-19)21-10-16-24(17-11-21)28-25(26)22-12-14-23(15-13-22)27-18-4-2/h10-17,19-20H,3-9,18H2,1-2H3/t19-,20- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)[C@@H]1CC[C@H](CC1)CCC |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670814 |
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 | 0:04:48 (hh:mm:ss) |
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