Molecule Type | heteromolecule |
Residue Name (RNME) | V0Z3 |
Formula | C20H14Cl2N5O |
IUPAC InChI Key | HEOZVFQELQFWLQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H15Cl2N5O/c1-27-18-11(9-14(19(27)28)17-15(21)3-2-4-16(17)22)10-24-20(26-18)25-13-7-5-12(23)6-8-13/h2-10H,23H2,1H3,(H,24,25) |
IUPAC Name | 2-[(4-aminophenyl)amino]-6-(2,6-dichlorophenyl)-8-methylpyrido[6,5-d]pyrimidin-7-one |
Common Name | |
Canonical SMILES (Daylight) | Nc1ccc(cc1)N[C]1=NC=c2c(=[N]=1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713612 |
ChEMBL ID | 566636 |
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 | 3:18:23 (hh:mm:ss) |
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