Molecule Type | heteromolecule |
Residue Name (RNME) | G611 |
Formula | C15H12ClN5O |
IUPAC InChI Key | DVSMPWNWYOEDLI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13ClN5O/c16-9-3-1-2-8(6-9)13-10(14(17)22)7-12(20-13)11-4-5-19-15(18)21-11/h1-3,5-7,20H,4,18H2,(H2,17,22) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1cccc(c1)c1[nH]c(cc1C(=O)N)[C]1=CC=[N]=[C](=[N]=1)N |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299048 |
ChEMBL ID | 3330102 |
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, 23:20:59 (hh:mm:ss) |
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