| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCCCC(=O)[O-] |
| Molar mass | 472.227 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.85261 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.607101 |
| InChI | InChI=1/C25H34N3O4S/c1-16-10-9-13-20(17(16)2)26-23(31)18(3)33-25-27-21-12-7-6-11-19(21)24(32)28(25)15-8-4-5-14-22(29)30/h6-7,11-12,16-18,20H,4-5,8-10,13-15H2,1-3H3,(H,26,31)/t16-,17+,18+,20-/m0/s1/f/h26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1826.310167 |
| Input SMILES | [O-]C(=O)CCCCCn1c(S[C@@H](C(=O)N[C@H]2CCC[C@@H]([C@H]2C)C)C)nc2c(c1=O)cccc2 |
| Number of orbitals | 567 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H34N3O4S/c1-16-10-9-13-20(17(16)2)26-23(31)18(3)33-25-27-21-12-7-6-11-19(21)24(32)28(25)15-8-4-5-14-22(29)30/h6-7,11-12,16-18,20H,4-5,8-10,13-15H2,1-3H3,(H,26,31)/t16-,17+,18+,20-/m0/s1 |
| Total Energy | -1826.27854 |
| Entropy | 3.456247D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1826.277596 |
| Standard InChI Key | InChIKey=NQALTWDZWGOLLF-XFKSJGNHSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@H](NC(=O)[C@@H](C)SC2=N[C]3[CH][CH][CH][CH][C]3C(=O)N2CCCCC[C]([O])[O])[C@@H]1C |
| SMILES | O=C([C@H](SC1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1CCCCC[C]([O])[O])C)N[C@H]1CCC[C@@H]([C@H]1C)C |
| Gibbs energy | -1826.380644 |
| Thermal correction to Energy | 0.638729 |
| Thermal correction to Enthalpy | 0.639673 |
| Thermal correction to Gibbs energy | 0.536625 |
