| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@H](c2[nH]c3ccccc3n2)NC(=O)CN4C(=O)[C@@]5(CCc6c5cccc6)NC4=O |
| Molar mass | 479.19574 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65645 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.52732 |
| InChI | InChI=1/C28H25N5O3/c34-24(17-33-26(35)28(32-27(33)36)15-14-19-10-4-5-11-20(19)28)29-23(16-18-8-2-1-3-9-18)25-30-21-12-6-7-13-22(21)31-25/h1-13,23H,14-17H2,(H,29,34)(H,30,31)(H,32,36)/t23-,28+/m1/s1/f/h29-30,32H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1571.295845 |
| Input SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CCc1c2cccc1)N[C@@H](c1nc2c([nH]1)cccc2)Cc1ccccc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H25N5O3/c34-24(17-33-26(35)28(32-27(33)36)15-14-19-10-4-5-11-20(19)28)29-23(16-18-8-2-1-3-9-18)25-30-21-12-6-7-13-22(21)31-25/h1-13,23H,14-17H2,(H,29,34)(H,30,31)(H,32,36)/t23-,28+/m1/s1 |
| Total Energy | -1571.268145 |
| Entropy | 3.090726D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1571.267201 |
| Standard InChI Key | InChIKey=QUTLLHLNKMEGGU-LXFBAYGMSA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)N[C@]2(CCc3ccccc23)C1=O)N[C@H](Cc4ccccc4)c5[nH]c6ccccc6n5 |
| SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CCc1c2cccc1)N[C@@H](c1nc2c([nH]1)cccc2)Cc1ccccc1 |
| Gibbs energy | -1571.359351 |
| Thermal correction to Energy | 0.55502 |
| Thermal correction to Enthalpy | 0.555965 |
| Thermal correction to Gibbs energy | 0.463814 |
