Molecule Type | heteromolecule |
Residue Name (RNME) | 2P5I |
Formula | C19H21ClN2 |
IUPAC InChI Key | JTTRMRVAJJPFAC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H23ClN2/c20-14-10-8-13(9-11-14)12-22-17-6-2-1-4-15(17)19(21)16-5-3-7-18(16)22/h8-11,18H,1-7,12,21H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)CN1[C@H]2C(=C(N)C3=C1CCCC3)CCC2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713784 |
ChEMBL ID | 587221 |
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 | 1:10:26 (hh:mm:ss) |
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