Molecule Type | heteromolecule |
Residue Name (RNME) | 02GV |
Formula | C13H11N3O2 |
IUPAC InChI Key | XAQWTCDXKMBWJC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H13N3O2/c17-12-10-8-4-2-1-3-7(8)5-6-9(10)18-13-11(12)14-16-15-13/h5-6,12,17H,1-4H2,(H,14,15,16) |
IUPAC Name | |
Common Name | 1,2,3,4-tetrahydrobenzo[5,6]chromeno[2,3-d][1,2,3]triazol-11-ol |
Canonical SMILES (Daylight) | OC1=[C]2=[N]=NN=C2Oc2c1c1CCCCc1cc2 |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 141187 |
ChemSpider ID | 23174444 |
ChEMBL ID | 313684 |
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 | 4 days, 17:43:30 (hh:mm:ss) |
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