| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1c2c(cc(cc2NC(=O)C3CCC3)C(=O)NC[C@@H]4C=c5ccccc5=[NH+]4)N[C@@H]1c6ccncc6 |
| Molar mass | 481.2352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.07436 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.578135 |
| InChI | InChI=1/C28H30N6O2/c1-34-25-23(32-26(34)17-9-11-29-12-10-17)14-20(15-24(25)33-28(36)18-6-4-7-18)27(35)30-16-21-13-19-5-2-3-8-22(19)31-21/h2-3,5,8-15,18,21-22,26,31-32H,4,6-7,16H2,1H3,(H,30,35)(H,33,36)/t21-,22-,26-/m0/s1/f/h30,33H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1552.838708 |
| Input SMILES | O=C(C1CCC1)Nc1cc(cc2c1N(C)[C@H](N2)c1ccncc1)C(=O)NC[C@@H]1C=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C28H30N6O2/c1-34-25-23(32-26(34)17-9-11-29-12-10-17)14-20(15-24(25)33-28(36)18-6-4-7-18)27(35)30-16-21-13-19-5-2-3-8-22(19)31-21/h2-3,5,8-15,18,21-22,26,31-32H,4,6-7,16H2,1H3,(H,30,35)(H,33,36)/t21-,22-,26-/m0/s1 |
| Total Energy | -1552.809585 |
| Entropy | 3.226329D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1552.808641 |
| Standard InChI Key | InChIKey=PVOQCXQTFCSBRQ-MCEYFSPLSA-N |
| Final Isomeric SMILES | CN1[C@H](Nc2cc(cc(NC(=O)C3CCC3)c12)C(=O)NC[C@H]4N[C@H]5C=CC=CC5=C4)c6ccncc6 |
| SMILES | O=C(c1cc2N[C@@H](N(c2c(c1)NC(=O)C1CCC1)C)c1ccncc1)NC[C@H]1N[C@@H]2C(=C1)C=CC=C2 |
| Gibbs energy | -1552.904834 |
| Thermal correction to Energy | 0.607258 |
| Thermal correction to Enthalpy | 0.608203 |
| Thermal correction to Gibbs energy | 0.51201 |
