Molecule Type | heteromolecule |
Residue Name (RNME) | QMI3 |
Formula | C34H49N7O7 |
IUPAC InChI Key | DNVZLYCBPNMSAX-SQLQSPSSSA-N |
IUPAC InChI | InChI=1S/C34H49N7O7/c1-3-20(2)30(41-29(43)18-36)33(46)40-27(16-21-11-13-23(42)14-12-21)31(44)39-28(17-22-19-37-25-9-5-4-8-24(22)25)32(45)38-26(34(47)48)10-6-7-15-35/h4-5,8-9,11-14,19-20,26-28,30,37,42H,3,6-7,10,15-18H2,1-2,35-36H3,(H,38,45)(H,39,44)(H,40,46)(H,41,43)(H,47,48)/t20-,26-,27-,28-,30-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)C[NH3+])Cc1ccc(cc1)O |
Number of atoms | 97 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 248377 |
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 | 0:06:11 (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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