Molecule Type | heteromolecule |
Residue Name (RNME) | 7D5G |
Formula | C21H15ClN3O2 |
IUPAC InChI Key | OHHCFMDCNFJZBE-GOSISDBHSA-N |
IUPAC InChI | InChI=1S/C21H17ClN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-9,11-12,18,26-27H,10H2,(H,24,25)/t18-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)[C@H](C1=C(O)C2=[N]=CC=CC2=CC1)Nc1ncccc1O |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713910 |
ChEMBL ID | 592608 |
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 | 4:47:56 (hh:mm:ss) |
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