Molecule Type | heteromolecule |
Residue Name (RNME) | T62T |
Formula | C29H32N2O3 |
IUPAC InChI Key | GOCPCJNZSHIIQL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H32N2O3/c1-2-17-34-26-13-6-23(7-14-26)19-31-20-24(10-3-21-4-11-25(30)12-5-21)27-18-22(8-15-28(27)31)9-16-29(32)33/h4-8,11-15,18,20H,2-3,9-10,16-17,19,30H2,1H3,(H,32,33) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCOc1ccc(cc1)Cn1cc(c2c1ccc(c2)CCC(=O)O)CCc1ccc(cc1)N |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365427 |
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 | 0:08:08 (hh:mm:ss) |
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