Molecule Type | heteromolecule |
Residue Name (RNME) | GDF3 |
Formula | C15H15ClN4O7P |
IUPAC InChI Key | IOYFDDYGSAACBK-RDOCRHDPSA-N |
IUPAC InChI | InChI=1S/C15H17ClN4O7P/c1-23-11-8(27-15(21)12(11)24-2)5-9(28(22,25-3)26-4)20-7-19-10-13(16)17-6-18-14(10)20/h5,7,9H,6H2,1-4H3/b8-5-/t9-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C(OC)C(=O)O/C/1=C\[C@H](P(=O)(OC)OC)N1C=[N]=C2C1=NCN=C2Cl |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1769393 |
ChEMBL ID | 48266 |
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 | 2:39:36 (hh:mm:ss) |
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