Molecule Type | heteromolecule |
Residue Name (RNME) | RCVX |
Formula | C32H42N4O3 |
IUPAC InChI Key | LODQCRRDEBAXRX-URLMMPGGSA-N |
IUPAC InChI | InChI=1S/C32H43N4O3/c1-22(2)24-11-8-12-25(20-24)32(3,4)34-21-29(37)28-19-23-10-7-13-26(18-23)39-17-6-5-16-33-30-15-9-14-27(35-30)31(38)36-28/h7-14,18,20,22,28-29,33-34,37H,5-6,15-17,19,21H2,1-4H3,(H,36,38)/t28-,29+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]([C@@H]1Cc2cccc(c2)OCCCCNC2=[N]=C(C(=O)N1)C=CC2)CNC(c1cccc(c1)C(C)C)(C)C |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338035 |
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 | 0:13:18 (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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