Molecule Type | heteromolecule |
Residue Name (RNME) | KX0A |
Formula | C18H14N3O5P |
IUPAC InChI Key | SURVLMDVQYYVAX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H17N3O5P/c19-13-5-2-6-14-17(13)20-18(15-7-8-16(26-15)27(23,24)25)21(14)10-11-3-1-4-12(22)9-11/h1-9,13,22H,10,19H2,(H2,23,24,25) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1cccc(c1)CN1C(=[N]=C2C1=CC=C[C@H]2N)c1ccc(o1)P(=O)(O)O |
Number of atoms | 41 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 1713576 |
ChEMBL ID | 585727 |
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 | 2:42:08 (hh:mm:ss) |
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