Molecule Type | heteromolecule |
Residue Name (RNME) | T31Z |
Formula | C20H16F2N2O3 |
IUPAC InChI Key | KBMDOKFHAUXHRC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H16F2N2O3/c1-11(25)24(12-8-9-15(21)16(22)10-12)18-17(23(2)3)19(26)13-6-4-5-7-14(13)20(18)27/h4-10H,1-3H3 |
IUPAC Name | N-(3,4-difluorophenyl)-N-(3-dimethylamino-1,4-dioxonaphthalen-2-yl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)N(C1=C(N(C)C)C(=O)c2c(C1=O)cccc2)c1ccc(c(c1)F)F |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713838 |
ChEMBL ID | 599937 |
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 | 6:25:59 (hh:mm:ss) |
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