Molecule Type | heteromolecule |
Residue Name (RNME) | TBX6 |
Formula | C22H19N3O6 |
IUPAC InChI Key | XCTJAPIKGNBKQK-KRWDZBQOSA-N |
IUPAC InChI | InChI=1S/C22H19N3O6/c1-13-9-20(27)30-18-10-15(7-8-16(13)18)29-12-19-24-22(31-25-19)21(28)23-11-17(26)14-5-3-2-4-6-14/h2-10,17,26H,11-12H2,1H3,(H,23,28)/t17-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=c1cc(C)c2c(o1)cc(cc2)OC[C]1=NOC(=[N]=1)C(=O)NC[C@@H](c1ccccc1)O |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613284 |
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 | 11:09:11 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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