Molecule Type | heteromolecule |
Residue Name (RNME) | KLJU |
Formula | C20H14Br2N4O |
IUPAC InChI Key | LJVUNJVGWMVCQH-SFHVURJKSA-N |
IUPAC InChI | InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,26,27)/t18-/m0/s1 |
IUPAC Name | (6R)-3,6-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-1H-pyrazin-2-one |
Common Name | |
Canonical SMILES (Daylight) | Brc1ccc2c(c1)[nH]cc2[C@@H]1CN=C(C(=O)N1)c1c[nH]c2c1ccc(c2)Br |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 535427 |
ChEMBL ID | 197988 |
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 | 1 day, 23:58:06 (hh:mm:ss) |
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