Molecule Type | heteromolecule |
Residue Name (RNME) | 2AH |
Formula | C39H45N5O6 |
IUPAC InChI Key | RPBOVXAXQGBNMZ-NGXTUNLOSA-N |
IUPAC InChI | InChI=1S/C39H46N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-17-19-28(20-18-27)31-16-10-11-21-40-31)25-39(49,23-26-12-6-5-7-13-26)36(47)41-33-30-15-9-8-14-29(30)22-32(33)45/h5-15,17-21,32-34,45,49H,16,22-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1 |
IUPAC Name | |
Common Name | Methyl[(2S)-1-{2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino-3-oxopropyl]-2-[4-(2-pyridinyl)benzyl]hydrazino-3,3-dimethyl-1-oxo-2-butanyl]carbamate(non-preferredname) |
Canonical SMILES (Daylight) | COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)Cc1ccc(cc1)C1=[N]=CC=CC1 |
Number of atoms | 95 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 14039 |
ChemSpider ID | 9825232 |
ChEMBL ID | 381770 |
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 | 0:12:30 (hh:mm:ss) |
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