Molecule Type | heteromolecule |
Residue Name (RNME) | CC9D |
Formula | C21H18ClNO3 |
IUPAC InChI Key | OPUNLYMXTLKIOB-NRFANRHFSA-N |
IUPAC InChI | InChI=1S/C21H18ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13,21,25H,14H2,(H,23,24)/t21-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1ccccc1)COc1ccc(cc1[C@H](c1ccccc1)O)Cl |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769077 |
ChEMBL ID | 295678 |
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 | 3:52:05 (hh:mm:ss) |
Access to this feature is currently restricted