Molecule Type | heteromolecule |
Residue Name (RNME) | U94H |
Formula | C72H96N12O6 |
IUPAC InChI Key | WURQFMFPHFFIHA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C72H96N12O6/c1-67(2,3)74-43-50-19-21-51(22-20-50)44-80(68(4,5)6)63(87)76-58-35-37-59(38-36-58)77-64(88)83(71(13,14)15)47-54-27-29-55(30-28-54)48-84(72(16,17)18)66(90)79-61-41-39-60(40-42-61)78-65(89)82(70(10,11)12)46-53-25-23-52(24-26-53)45-81(69(7,8)9)62(86)75-57-33-31-56(32-34-57)73-49-85/h19-42,74H,43-48H2,1-18H3,(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(N(C(=O)Nc1ccc(cc1)NC(=O)N(Cc1ccc(cc1)CN(C(C)(C)C)C(=O)Nc1ccc(cc1)NC(=O)N(Cc1ccc(cc1)CN(C(C)(C)C)C(=O)Nc1ccc(N=C=O)cc1)C(C)(C)C)C(C)(C)C)Cc1ccc(cc1)CNC(C)(C)C)(C)C |
Number of atoms | 186 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306522 |
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 | 0:46:16 (hh:mm:ss) |
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