Molecule Type | heteromolecule |
Residue Name (RNME) | F7TF |
Formula | C22H28N6O3S |
IUPAC InChI Key | UXJPKNVWIVYWJZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H29N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,19,24-26H,9-12H2,1-3H3 |
IUPAC Name | |
Common Name | Delavirdine |
Canonical SMILES (Daylight) | CC(N[C@@H]1C(=[N]=CC=C1)N1CCN(CC1)C(=O)c1[nH]c2ccc(cc2c1)NS(=O)(=O)C)C |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313601 |
ChemSpider ID | 5423 |
ChEMBL ID | 593 |
Clinial Phase (ChEMBL) | 4 |
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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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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