Molecule Type | heteromolecule |
Residue Name (RNME) | PB7Q |
Formula | C31H29F3N4O3 |
IUPAC InChI Key | BSSKYRNHKGIPEG-RBODTHHPSA-N |
IUPAC InChI | InChI=1S/C31H30F3N4O3/c1-3-17-16-38-13-11-18(17)14-25(38)26(22-10-12-35-24-9-8-21(41-2)15-23(22)24)37-28-27(29(39)30(28)40)36-20-6-4-19(5-7-20)31(32,33)34/h3-10,12,15,17-18,23,25-26,36-37H,1,11,13-14,16H2,2H3/t17-,18-,23?,25-,26-/m0/s1 |
IUPAC Name | |
Common Name | 3-{[(4beta,8alpha,9S)-6'-Methoxycinchonan-9-yl]amino-4-{[4-(trifluoromethyl)phenyl]amino-3-cyclobutene-1,2-dione |
Canonical SMILES (Daylight) | FC(F)(F)c1ccc(cc1)NC1=C(C(=O)C1=O)N[C@@H](C1=CC=[N]=C2[C@H]1C=C(OC)C=C2)[C@H]1N2CC[C@@H](C1)[C@@H](C=C)C2 |
Number of atoms | 70 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329704 |
ChemSpider ID | 62959828 |
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 | 0:06:12 (hh:mm:ss) |
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