Molecule Type | heteromolecule |
Residue Name (RNME) | 1SNS |
Formula | C19H20Cl2N2 |
IUPAC InChI Key | WXOPATFHEANEHY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H22Cl2N2/c20-15-9-8-12(10-16(15)21)11-23-17-6-2-1-4-13(17)19(22)14-5-3-7-18(14)23/h8-10,18H,1-7,11,22H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1Cl)CN1[C@@H]2C(=C(N)C3=C1CCCC3)CCC2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713787 |
ChEMBL ID | 600121 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 4:18:25 (hh:mm:ss) |
Access to this feature is currently restricted