| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@H](C(=O)N2CCC3(CC2)[C@@H]4C(=NC=N4)CC[NH2+]3)NC(=O)c5ccc6c(c5)OCO6 |
| Molar mass | 488.22978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.4284 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.594123 |
| InChI | InChI=1/C27H30N5O4/c33-25(19-6-7-22-23(15-19)36-17-35-22)31-21(14-18-4-2-1-3-5-18)26(34)32-12-9-27(10-13-32)24-20(8-11-30-27)28-16-29-24/h1-7,15-16,21,24H,8-14,17,30H2,(H,31,33)/t21-,24+/m1/s1/f/h31H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1610.812729 |
| Input SMILES | O=C([C@H](NC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1)N1CCC2(CC1)[NH2+]CCC1=NC=N[C@H]21 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H30N5O4/c33-25(19-6-7-22-23(15-19)36-17-35-22)31-21(14-18-4-2-1-3-5-18)26(34)32-12-9-27(10-13-32)24-20(8-11-30-27)28-16-29-24/h1-7,15-16,21,24H,8-14,17,30H2,(H,31,33)/t21-,24+/m1/s1 |
| Total Energy | -1610.784294 |
| Entropy | 3.131947D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1610.783349 |
| Standard InChI Key | InChIKey=BENNQWFNBUSBSX-QPPBQGQZSA-N |
| Final Isomeric SMILES | O=C(N[C@H](C[C]1[CH][CH][CH][CH][CH]1)C(=O)N2CCC3(CC2)[NH2]CCC4=NC=N[C@H]34)[C]5[CH][CH][C]6OCO[C]6[CH]5 |
| SMILES | O=C([C@H](NC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C[C]1[CH][CH][CH][CH][CH]1)N1CC[C@]2(CC1)[NH2]CCC1=NC=N[C@H]21 |
| Gibbs energy | -1610.876728 |
| Thermal correction to Energy | 0.622558 |
| Thermal correction to Enthalpy | 0.623502 |
| Thermal correction to Gibbs energy | 0.530124 |
