Molecule Type | heteromolecule |
Residue Name (RNME) | BSMI |
Formula | C53H61N9O17S |
IUPAC InChI Key | HGHKQIQZQMDAOH-UTALAWHWSA-N |
IUPAC InChI | InChI=1S/C53H61N9O17S/c63-25-40-51(77)56-35(20-29-9-5-2-6-10-29)48(74)62-42(27-80)53(79)57-37(22-31-13-17-33(66)18-14-31)46(72)58-39(24-44(69)70)50(76)59-38(23-43(67)68)49(75)55-36(21-30-11-15-32(65)16-12-30)45(71)54-34(19-28-7-3-1-4-8-28)47(73)60-41(26-64)52(78)61-40/h1-18,34-42,63-66,80H,19-27H2,(H,54,71)(H,55,75)(H,56,77)(H,57,79)(H,58,72)(H,59,76)(H,60,73)(H,61,78)(H,62,74)(H,67,68)(H,69,70)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CC(=O)O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CO)CO)Cc1ccccc1 |
Number of atoms | 141 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309627 |
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 | 0:12:11 (hh:mm:ss) |
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