| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[nH]c(n2)[C@H](C)NC(=O)[C@H]3CN(CC34CC[NH2+]CC4)C(=O)CCCc5ccccc5 |
| Molar mass | 488.30255 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61399 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.691618 |
| InChI | InChI=1/C29H40N5O2/c1-20-11-12-24-25(17-20)33-27(32-24)21(2)31-28(36)23-18-34(19-29(23)13-15-30-16-14-29)26(35)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-12,17,21,23,27,32-33H,6,9-10,13-16,18-19,30H2,1-2H3,(H,31,36)/t21-,23+,27+/m0/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1541.471429 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)CCCc1ccccc1)N[C@H](c1nc2c([nH]1)cc(cc2)C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C29H40N5O2/c1-20-11-12-24-25(17-20)33-27(32-24)21(2)31-28(36)23-18-34(19-29(23)13-15-30-16-14-29)26(35)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-12,17,21,23,27,32-33H,6,9-10,13-16,18-19,30H2,1-2H3,(H,31,36)/t21-,23+,27+/m0/s1 |
| Total Energy | -1541.439649 |
| Entropy | 3.396478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1541.438705 |
| Standard InChI Key | InChIKey=UUBPQIVVVFREEZ-VBANMALSSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)CCCc3ccccc3)[C@@H]4Nc5ccc(C)cc5N4 |
| SMILES | Cc1ccc2c(c1)N[C@@H](N2)[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)CCCc1ccccc1)C |
| Gibbs energy | -1541.539971 |
| Thermal correction to Energy | 0.723398 |
| Thermal correction to Enthalpy | 0.724342 |
| Thermal correction to Gibbs energy | 0.623077 |
