Molecule Type | heteromolecule |
Residue Name (RNME) | R2TI |
Formula | C21H35N2O |
IUPAC InChI Key | VMCCGUKZWDVYTA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H35N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13,23H,4-7,11,14-18H2,1-3H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC[NH]1CCC(CC1)(c1ccccc1)C(=O)N(CC)C |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568801 |
ChEMBL ID | 2104504 |
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 | 4 days, 11:21:17 (hh:mm:ss) |
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