Molecule Type | heteromolecule |
Residue Name (RNME) | 9L5J |
Formula | C18H19N3O2S |
IUPAC InChI Key | BDQZIWDCYPOZEH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H19N3O2S/c1-21(2)10-9-19-17(22)12-7-8-16-14(11-12)20-18(23)13-5-3-4-6-15(13)24-16/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,23) |
IUPAC Name | N-(2-dimethylaminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | CN(CCNC(=O)c1ccc2c(c1)NC(=O)c1c(S2)cccc1)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1734320 |
ChEMBL ID | 1702982 |
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 | 2:58:04 (hh:mm:ss) |
Access to this feature is currently restricted