Molecule Type | heteromolecule |
Residue Name (RNME) | 6XPJ |
Formula | C25H21N5O |
IUPAC InChI Key | HRPLKOZKVWYABC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H22N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15,19H,4,12-13,26H2,(H,29,31) |
IUPAC Name | |
Common Name | MK-2206 |
Canonical SMILES (Daylight) | O=c1[nH]nc2n1ccc1=[N]=C([C@H](C=c21)c1ccccc1)c1ccc(cc1)C1(N)CCC1 |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302800 |
ChemSpider ID | 24658140 |
ChEMBL ID | 1079175 |
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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