Molecule Type | heteromolecule |
Residue Name (RNME) | VVVT |
Formula | C28H34N2O2 |
IUPAC InChI Key | NTWMJKNNVOTZLM-CLYKQLRXSA-N |
IUPAC InChI | InChI=1S/C28H34N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,30-31H,13-15,17,29H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@]12C=C[C@@]34[C@@]5([C@@H]1[NH2][C@H]([C@]2(C)C3)c1ccccc1)CC[NH]([C@@H]4Cc1c5cc(O)cc1)C |
Number of atoms | 66 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 354401 |
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 | 5:41:03 (hh:mm:ss) |
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