Molecule Type | heteromolecule |
Residue Name (RNME) | C1DQ |
Formula | C15H22N3O5 |
IUPAC InChI Key | OFYWBLDGVMMUIE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H22N3O5/c1-16-6-8-23-13-10(18-15(19)17-2)11(20-3)9-5-7-22-12(9)14(13)21-4/h5,7H,6,8,16H2,1-4H3,(H2,17,18,19) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH2]CCOc1c(NC(=O)NC)c(OC)c2c(c1OC)occ2 |
Number of atoms | 45 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1769130 |
ChEMBL ID | 430954 |
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 | 3:53:56 (hh:mm:ss) |
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