Molecule Type | heteromolecule |
Residue Name (RNME) | LGKU |
Formula | C14H13BrN4OS |
IUPAC InChI Key | DTZGCCTYPDEDPX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14BrN4OS/c15-10-7-11(14(20)19-6-3-16)21-12(10)8-1-4-17-13-9(8)2-5-18-13/h1-2,4-5,7,9,18H,3,6,16H2,(H,19,20) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCNC(=O)c1cc(c(s1)C1=CC=[N]=[C]2=C1C=CN2)Br |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275496 |
ChEMBL ID | 470409 |
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, 13:36:12 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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