Molecule Type | heteromolecule |
Residue Name (RNME) | LM1U |
Formula | C49H64N12O15S3 |
IUPAC InChI Key | BRODCFRLXVJRHQ-IWLMWFOOSA-N |
IUPAC InChI | InChI=1S/C49H65N12O15S3/c50-30-23-78-79-24-38(48(75)76)61-44(71)34(19-27-10-14-29(64)15-11-27)56-42(69)33(18-26-8-12-28(63)13-9-26)57-45(72)35(20-39(65)66)58-47(74)37(22-77)60-43(70)32(17-25-5-2-1-3-6-25)55-41(68)31(7-4-16-53-49(51)52)54-46(73)36(21-62)59-40(30)67/h1-3,5-6,8-15,30-38,53,62-64,77H,4,7,16-24,50-52H2,(H,54,73)(H,55,68)(H,56,69)(H,57,72)(H,58,74)(H,59,67)(H,60,70)(H,61,71)(H,65,66)(H,75,76)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C(=O)O)N)CO)CCCNC(=[NH2])N)Cc1ccccc1 |
Number of atoms | 143 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306499 |
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 | 0:26:13 (hh:mm:ss) |
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