Molecule Type | heteromolecule |
Residue Name (RNME) | T29C |
Formula | C13H13O4P |
IUPAC InChI Key | LDKFYYIROIMROK-SECBINFHSA-N |
IUPAC InChI | InChI=1S/C13H15O4P/c1-9(18(14,15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H2,14,15,16)/t9-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc2c(c1)ccc(c2)[C@H](P(=O)(O)O)C |
Number of atoms | 31 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 230968 |
ChEMBL ID | 72986 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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