Molecule Type | heteromolecule |
Residue Name (RNME) | 569E |
Formula | C19H14F2N2O4S |
IUPAC InChI Key | DCVHYNSHLQSRSO-KRWDZBQOSA-N |
IUPAC InChI | InChI=1S/C19H14F2N2O4S/c20-12-6-8-18(15(21)9-12)28(25,26)23-22-19(24)17-10-14-13-4-2-1-3-11(13)5-7-16(14)27-17/h1-9,17,23H,10H2,(H,22,24)/t17-/m0/s1 |
IUPAC Name | (2S)-N'-(2,4-difluorophenyl)sulfonyl-1,2-dihydrobenzo[e][1]benzoxole-2-carbohydrazide |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(c(c1)F)S(=O)(=O)NNC(=O)[C@H]1Oc2c(C1)c1ccccc1cc2 |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572439 |
ChEMBL ID | 1306402 |
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 | 3:48:07 (hh:mm:ss) |
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