Molecule Type | heteromolecule |
Residue Name (RNME) | B7Q1 |
Formula | C17H21N2O5 |
IUPAC InChI Key | OPLIOEGOJSQEKG-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C17H22N2O5/c1-4-5-6-11(17(21)22)19-16(20)12-9-10-13(23-2)7-8-14(24-3)15(10)18-12/h7-9,11,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)/t11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCC[C@@H](C(=O)O)NC(=O)c1[nH]c2c(c1)c(OC)ccc2OC |
Number of atoms | 45 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 364760 |
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 | 18:09:12 (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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