Molecule Type | heteromolecule |
Residue Name (RNME) | ZHAN |
Formula | C19H16F2N4O2S |
IUPAC InChI Key | GXIOVSXBXYNBQM-MRXNPFEDSA-N |
IUPAC InChI | InChI=1S/C19H16F2N4O2S/c20-13-6-12(7-14(21)9-13)17(26)24-18(27)22-15-3-1-2-11(8-15)16-10-25-4-5-28-19(25)23-16/h1-3,6-9,16H,4-5,10H2,(H2,22,24,26,27)/t16-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(NC(=O)c1cc(F)cc(c1)F)Nc1cccc(c1)[C@@H]1N=C2N(C1)CCS2 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769031 |
ChEMBL ID | 44559 |
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 | 2:48:23 (hh:mm:ss) |
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