Molecule Type | heteromolecule |
Residue Name (RNME) | XWY6 |
Formula | C18H17ClN2O4 |
IUPAC InChI Key | QARCIGORWJYHMY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H17ClN2O4/c1-24-15-9-8-12(11-13(15)19)20-17(22)7-4-10-21-14-5-2-3-6-16(14)25-18(21)23/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,22) |
IUPAC Name | N-(3-chloro-4-methoxyphenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1Cl)NC(=O)CCCn1c(=O)oc2c1cccc2 |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572466 |
ChEMBL ID | 1307129 |
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 | 2:32:03 (hh:mm:ss) |
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