Molecule Type | heteromolecule |
Residue Name (RNME) | I19M |
Formula | C28H39ClN4O3 |
IUPAC InChI Key | IDAOCZXNLBQMPC-XZWAQREHSA-N |
IUPAC InChI | InChI=1S/C28H40ClN4O3/c1-19(2)22-8-6-7-21(14-22)17-30-18-25(34)24-13-20(3)9-12-36-11-5-4-10-31-27-16-23(28(35)32-24)15-26(29)33-27/h6-8,13-15,19,24-25,30-31,34H,4-5,9-12,16-18H2,1-3H3,(H,32,35)/b20-13-/t24-,25+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C/C/1=C/[C@H](NC(=O)C2=CC(=[N]=C(C2)NCCCCOCC1)Cl)[C@@H](CNCc1cccc(c1)C(C)C)O |
Number of atoms | 75 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338013 |
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 | 0:08:40 (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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