| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)Cc1c(nc2n1cc(cc2)N)c3ccc4c(c3)N(C(=O)[C@@H](O4)C)C |
| Molar mass | 394.2243 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47412 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.520724 |
| InChI | InChI=1/C22H28N5O2/c1-5-26(6-2)13-18-21(24-20-10-8-16(23)12-27(18)20)15-7-9-19-17(11-15)25(4)22(28)14(3)29-19/h7-12,14,26H,5-6,13,23H2,1-4H3/t14-/m0/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1270.66328 |
| Input SMILES | CC[NH+](Cc1c(nc2n1cc(N)cc2)c1ccc2c(c1)N(C)C(=O)[C@@H](O2)C)CC |
| Number of orbitals | 491 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C22H28N5O2/c1-5-26(6-2)13-18-21(24-20-10-8-16(23)12-27(18)20)15-7-9-19-17(11-15)25(4)22(28)14(3)29-19/h7-12,14,26H,5-6,13,23H2,1-4H3/t14-/m0/s1 |
| Total Energy | -1270.63736 |
| Entropy | 2.827168D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1270.636416 |
| Standard InChI Key | InChIKey=UIOOVIJXCCOQOS-AWEZNQCLSA-N |
| Final Isomeric SMILES | CC[NH](CC)C[C]1[C]([N][C]2C=CC(=CN12)N)[C]3[CH][CH][C]4O[C@@H](C)C(=O)N(C)[C]4[CH]3 |
| SMILES | CC[NH](C[C]1[C]([N][C]2[CH]=[CH][C](=CN12)N)[C]1[CH][CH][C]2[C]([CH]1)N(C)C(=O)[C@@H](O2)C)CC |
| Gibbs energy | -1270.720708 |
| Thermal correction to Energy | 0.546645 |
| Thermal correction to Enthalpy | 0.547589 |
| Thermal correction to Gibbs energy | 0.463297 |
