| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)Cn2c(nnn2)[C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)N6CCC(CC6)O |
| Molar mass | 490.19647 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1631 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.53886 |
| InChI | InChI=1/C25H26N6O5/c1-34-18-4-2-15(3-5-18)13-31-24(27-28-29-31)23(30-8-6-17(32)7-9-30)19-10-16-11-21-22(36-14-35-21)12-20(16)26-25(19)33/h2-5,10-12,17,23,32H,6-9,13-14H2,1H3,(H,26,33)/t23-/m0/s1/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1662.241266 |
| Input SMILES | COc1ccc(cc1)Cn1nnnc1[C@H](c1cc2cc3OCOc3cc2[nH]c1=O)N1CCC(CC1)O |
| Number of orbitals | 592 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C25H26N6O5/c1-34-18-4-2-15(3-5-18)13-31-24(27-28-29-31)23(30-8-6-17(32)7-9-30)19-10-16-11-21-22(36-14-35-21)12-20(16)26-25(19)33/h2-5,10-12,17,23,32H,6-9,13-14H2,1H3,(H,26,33)/t23-/m0/s1 |
| Total Energy | -1662.212573 |
| Entropy | 3.145363D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1662.211628 |
| Standard InChI Key | InChIKey=PPFXMYXGGBPWSS-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN2[N][N][N][C]2[C@@H](N3CC[C@@H](O)CC3)C4=C[C]5[CH][C]6OCO[C]6[CH][C]5NC4=O |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C[N]1[N][N][N][C]1[C@H](C1=[CH][C]2[CH][C]3[C]([CH][C]2NC1=O)OCO3)N1CC[C@H](CC1)O |
| Gibbs energy | -1662.305407 |
| Thermal correction to Energy | 0.567553 |
| Thermal correction to Enthalpy | 0.568497 |
| Thermal correction to Gibbs energy | 0.474719 |
