Molecule Type | heteromolecule |
Residue Name (RNME) | W7ZD |
Formula | C21H13Cl2N4O2 |
IUPAC InChI Key | UGXYQWVWTCWGSH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H16Cl2N4O2/c1-12-5-15(28-11-18-17-3-2-4-25-21(17)27-26-18)9-19(20(12)23)29-16-7-13(10-24)6-14(22)8-16/h2-3,5-9,17H,4,11H2,1H3,(H,25,27) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#Cc1cc(Cl)cc(c1)Oc1cc(cc(c1Cl)C)OCC1=NNC2=NCC=C[C@@H]12 |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713551 |
ChEMBL ID | 572088 |
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 | 2:14:23 (hh:mm:ss) |
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