| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)Cn2c3c(c(n2)C(=O)N4CCC[C@H](C4)O)C[NH+](CC3)C5CCCC5 |
| Molar mass | 439.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5906 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.631372 |
| InChI | InChI=1/C25H35N4O3/c1-32-21-10-4-6-18(14-21)15-29-23-11-13-27(19-7-2-3-8-19)17-22(23)24(26-29)25(31)28-12-5-9-20(30)16-28/h4,6,10,14,19-20,27,30H,2-3,5,7-9,11-13,15-17H2,1H3/t20-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1408.63543 |
| Input SMILES | COc1cccc(c1)Cn1nc(c2c1CC[NH+](C2)C1CCCC1)C(=O)N1CCC[C@H](C1)O |
| Number of orbitals | 550 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H35N4O3/c1-32-21-10-4-6-18(14-21)15-29-23-11-13-27(19-7-2-3-8-19)17-22(23)24(26-29)25(31)28-12-5-9-20(30)16-28/h4,6,10,14,19-20,27,30H,2-3,5,7-9,11-13,15-17H2,1H3/t20-/m1/s1 |
| Total Energy | -1408.607602 |
| Entropy | 3.088647D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1408.606658 |
| Standard InChI Key | InChIKey=NZYKKNRNWMTONY-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)CN2[N][C]([C]3C[NH](CC[C]23)C4CCCC4)C(=O)N5CCC[C@@H](O)C5 |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)C[N]1[N][C]([C]2[C]1CC[N@H](C2)C1CCCC1)[C]([N]1CCC[C@H](C1)O)=O |
| Gibbs energy | -1408.698746 |
| Thermal correction to Energy | 0.6592 |
| Thermal correction to Enthalpy | 0.660144 |
| Thermal correction to Gibbs energy | 0.568055 |
