Molecule Type | heteromolecule |
Residue Name (RNME) | 6BNC |
Formula | C29H30NO3 |
IUPAC InChI Key | LIWZSSNNXHPWNH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H31NO3/c1-2-18-33-26-14-9-24(10-15-26)20-30-21-25(13-8-22-6-4-3-5-7-22)27-19-23(11-16-28(27)30)12-17-29(31)32/h3-7,9-11,14-16,19,21H,2,8,12-13,17-18,20H2,1H3,(H,31,32) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCOc1ccc(cc1)Cn1cc(c2c1ccc(c2)CCC(=O)O)CCc1ccccc1 |
Number of atoms | 63 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 365491 |
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 | 0:20:08 (hh:mm:ss) |
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