Molecule Type | heteromolecule |
Residue Name (RNME) | H92R |
Formula | C16H13ClN2O3 |
IUPAC InChI Key | MCYVKFXWVMREIA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13ClN2O3/c1-9-2-4-12-14(6-9)22-13-5-3-10(18-15(20)8-17)7-11(13)16(21)19-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21) |
IUPAC Name | 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,5]benzoxazepin-8-yl)acetamide |
Common Name | 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide |
Canonical SMILES (Daylight) | C(Cl)C(=O)Nc1cc2c(Oc3cc(ccc3NC2=O)C)cc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323431 |
ChemSpider ID | 2974334 |
ChEMBL ID | 1409606 |
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 | 12:19:35 (hh:mm:ss) |
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