Molecule Type | heteromolecule |
Residue Name (RNME) | 6E2V |
Formula | C19H18N2O4 |
IUPAC InChI Key | ZXQQHDJETQMAEP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H18N2O4/c1-11-14(19(24)21-9-7-20(2)8-10-21)15-16(22)12-5-3-4-6-13(12)17(23)18(15)25-11/h3-6H,7-10H2,1-2H3 |
IUPAC Name | 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzoxole-4,9-dione |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(CC1)C(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713775 |
ChEMBL ID | 579892 |
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 | 2:44:58 (hh:mm:ss) |
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