Molecule Type | heteromolecule |
Residue Name (RNME) | VCUK |
Formula | C67H76N12O14S |
IUPAC InChI Key | DTCPVGNGHUZOHR-AAIUVNHJSA-N |
IUPAC InChI | InChI=1S/C67H77N12O14S/c68-67(69)70-30-10-17-48-58(85)72-50(32-40-13-6-2-7-14-40)60(87)74-51(33-41-15-8-3-9-16-41)64(91)79-56(38-94)66(93)77-54(36-44-22-28-47(82)29-23-44)62(89)75-53(35-43-20-26-46(81)27-21-43)63(90)78-55(37-57(83)84)65(92)76-52(34-42-18-24-45(80)25-19-42)61(88)73-49(59(86)71-48)31-39-11-4-1-5-12-39/h1-9,11-16,18-29,48-56,70,80-82,94H,10,17,30-38,68-69H2,(H,71,86)(H,72,85)(H,73,88)(H,74,87)(H,75,89)(H,76,92)(H,77,93)(H,78,90)(H,79,91)(H,83,84)/t48-,49-,50-,51-,52-,53-,54-,55-,56-/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)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1)Cc1ccccc1 |
Number of atoms | 170 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309759 |
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 | 0:58:22 (hh:mm:ss) |
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