Molecule Type | heteromolecule |
Residue Name (RNME) | WNI6 |
Formula | C19H15Cl2N3O |
IUPAC InChI Key | DMUGWPYKKXFQFR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H15Cl2N3O/c20-15-5-1-13(2-6-15)9-10-23-19(25)18-12-22-11-17(24-18)14-3-7-16(21)8-4-14/h1-8,11-12H,9-10H2,(H,23,25) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)CCNC(=O)[C]1=[CH]=[N]=CC(=[N]=1)c1ccc(cc1)Cl |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182239 |
ChEMBL ID | 1277607 |
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 | 1:48:39 (hh:mm:ss) |
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