Molecule Type | heteromolecule |
Residue Name (RNME) | 22CG |
Formula | C16H22N2OS |
IUPAC InChI Key | FXGUGLGAOFJQEK-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C16H22N2OS/c1-4-20-16-12(9-17)11(8-10(2)3)15-13(18-16)6-5-7-14(15)19/h10-11,19H,4-8H2,1-3H3/t11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCS[C]1=[N]=C2CCCC(=C2[C@H](C=1C#N)CC(C)C)O |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572450 |
ChEMBL ID | 1306693 |
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 | 1:03:50 (hh:mm:ss) |
Access to this feature is currently restricted