Molecule Type | heteromolecule |
Residue Name (RNME) | OLQY |
Formula | C20H14Cl2N5S |
IUPAC InChI Key | YRSDLUUSLIJZJL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H16Cl2N5S/c21-16-7-6-14(10-17(16)22)13-28-20-26-25-19(18-5-1-2-9-24-18)27(20)12-15-4-3-8-23-11-15/h1-4,6-11H,5,12-13H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1Cl)CSc1nnc(n1Cc1cccnc1)C1=[N]=CC=CC1 |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1734335 |
ChEMBL ID | 1703196 |
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 | 5:02:05 (hh:mm:ss) |
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