| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)NC(=O)N3CCN(CC3)C(=O)[C@@H]4C=c5ccccc5=[NH+]4 |
| Molar mass | 492.22469 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.61448 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.587607 |
| InChI | InChI=1/C26H30N5O5/c1-16(2)23(24(32)27-18-7-8-21-22(14-18)36-15-35-21)29-26(34)31-11-9-30(10-12-31)25(33)20-13-17-5-3-4-6-19(17)28-20/h3-8,13-14,16,20,23,28H,9-12,15H2,1-2H3,(H,27,32)(H,29,34)/t20-,23-/m0/s1/f/h27,29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1647.831018 |
| Input SMILES | CC([C@@H](C(=O)Nc1ccc2c(c1)OCO2)NC(=O)N1CCN(CC1)C(=O)[C@@H]1C=c2c(=[NH+]1)cccc2)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H30N5O5/c1-16(2)23(24(32)27-18-7-8-21-22(14-18)36-15-35-21)29-26(34)31-11-9-30(10-12-31)25(33)20-13-17-5-3-4-6-19(17)28-20/h3-8,13-14,16,20,23,28H,9-12,15H2,1-2H3,(H,27,32)(H,29,34)/t20-,23-/m0/s1 |
| Total Energy | -1647.800286 |
| Entropy | 3.385343D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1647.799342 |
| Standard InChI Key | InChIKey=YRJYBFLKGSGBLI-REWPJTCUSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)N1CCN(CC1)C(=O)[C@H]2N[C]3C=CC=CC3=C2)C(=O)N[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O=C(N1CC[N]([C](=O)[C@@H]2C=[C]3[C]([NH]2)[CH]=[CH][CH]=[CH]3)CC1)N[C@H](C(=O)N[C]1[CH][CH][C]2[C]([CH]1)OCO2)C(C)C |
| Gibbs energy | -1647.900276 |
| Thermal correction to Energy | 0.618339 |
| Thermal correction to Enthalpy | 0.619283 |
| Thermal correction to Gibbs energy | 0.518349 |
