Molecule Type | heteromolecule |
Residue Name (RNME) | UDW3 |
Formula | C17H25BN3O7 |
IUPAC InChI Key | IMKOUYHUJDFUME-UZYOAWRESA-N |
IUPAC InChI | InChI=1S/C17H25BN3O7/c1-11(2)8-14(18(25,26)27)20-16(23)10-19-17(24)13-5-3-4-12(9-13)6-7-15(22)21-28/h3-7,9,11,14,25-28H,8,10H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/b7-6+/t14-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ONC(=O)/C=C/c1cccc(c1)C(=O)NCC(=O)N[C@H]([B](O)(O)O)CC(C)C |
Number of atoms | 53 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 302563 |
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 | 0:04:07 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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