Molecule Type | heteromolecule |
Residue Name (RNME) | 1GWB |
Formula | C32H31BrN2O2 |
IUPAC InChI Key | MKWQNQFSCNHLMZ-LJDFVZMCSA-N |
IUPAC InChI | InChI=1S/C32H32BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,24,30,36H,18-19H2,1-3H3/t24?,30-,32-/m1/s1 |
IUPAC Name | (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenylbutan-2-ol |
Common Name | Bedaquiline |
Canonical SMILES (Daylight) | COC1=[N]=[C]2=CC=C(C=C2C=C1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)Br |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 40182 |
ChemSpider ID | 4534966 |
ChEMBL ID | 376488 |
Clinial Phase (ChEMBL) | 2 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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