Molecule Type | heteromolecule |
Residue Name (RNME) | 3906 |
Formula | C14H23N3OS |
IUPAC InChI Key | JOLJIIDDOBNFHW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 |
IUPAC Name | 3-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-5,6-dihydro-2H-pyridine |
Common Name | xanomeline |
Canonical SMILES (Daylight) | CN1CCC=C(C1)c1nsnc1OCCCCCC |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330951 |
ChemSpider ID | 54797 |
ChEMBL ID | 21536 |
Clinial Phase (ChEMBL) | 1 |
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 | 10:19:30 (hh:mm:ss) |
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