| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1CCCc2c1ccc(c2)[C@@H](CNC(=O)C(=O)Nc3ccc(cc3)OC)[NH+]4CCCC4 |
| Molar mass | 437.25527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17942 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.604335 |
| InChI | InChI=1/C25H33N4O3/c1-28-13-5-6-18-16-19(7-12-22(18)28)23(29-14-3-4-15-29)17-26-24(30)25(31)27-20-8-10-21(32-2)11-9-20/h7-12,16,23,29H,3-6,13-15,17H2,1-2H3,(H,26,30)(H,27,31)/t23-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1407.540654 |
| Input SMILES | COc1ccc(cc1)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H33N4O3/c1-28-13-5-6-18-16-19(7-12-22(18)28)23(29-14-3-4-15-29)17-26-24(30)25(31)27-20-8-10-21(32-2)11-9-20/h7-12,16,23,29H,3-6,13-15,17H2,1-2H3,(H,26,30)(H,27,31)/t23-/m1/s1 |
| Total Energy | -1407.512184 |
| Entropy | 3.169110D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1407.51124 |
| Standard InChI Key | InChIKey=FSMJYPQRXRAQBF-HSZRJFAPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)NC(=O)C(=O)NC[C@H]([C]2[CH][CH][C]3[C]([CH]2)CCCN3C)[NH]4CCCC4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)[C]([NH]C[C@H]([C]1[CH][CH][C]2[C]([CH]1)CCCN2C)[NH]1CCCC1)=O |
| Gibbs energy | -1407.605727 |
| Thermal correction to Energy | 0.632805 |
| Thermal correction to Enthalpy | 0.633749 |
| Thermal correction to Gibbs energy | 0.539262 |
