Molecule Type | heteromolecule |
Residue Name (RNME) | FI3D |
Formula | C48H64N8O4 |
IUPAC InChI Key | JMWHBLVBFGHVKF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C48H64N8O4/c1-45(2,3)50-29-34-13-15-35(16-14-34)30-54(46(4,5)6)43(59)52-40-25-27-41(28-26-40)53-44(60)56(48(10,11)12)32-37-19-17-36(18-20-37)31-55(47(7,8)9)42(58)51-39-23-21-38(22-24-39)49-33-57/h13-28,50H,29-32H2,1-12H3,(H,51,58)(H,52,59)(H,53,60) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(N(Cc1ccc(cc1)CN(C(=O)Nc1ccc(cc1)NC(=O)N(C(C)(C)C)Cc1ccc(cc1)CNC(C)(C)C)C(C)(C)C)C(=O)Nc1ccc(N=C=O)cc1)(C)C |
Number of atoms | 124 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306521 |
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 | 0:28:08 (hh:mm:ss) |
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