| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H](c4ccc(cc4)OC)[NH+](C)C |
| Molar mass | 494.32569 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82732 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.741676 |
| InChI | InChI=1/C29H42N4O3/c1-20-6-7-23(16-21(20)2)28(35)33-18-25(29(19-33)12-14-30-15-13-29)27(34)31-17-26(32(3)4)22-8-10-24(36-5)11-9-22/h6-11,16,25-26,32H,12-15,17-19,30H2,1-5H3,(H,31,34)/t25-,26-/m0/s1/f/h31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1563.841506 |
| Input SMILES | COc1ccc(cc1)[C@@H]([NH+](C)C)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C)C |
| Number of orbitals | 624 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C29H42N4O3/c1-20-6-7-23(16-21(20)2)28(35)33-18-25(29(19-33)12-14-30-15-13-29)27(34)31-17-26(32(3)4)22-8-10-24(36-5)11-9-22/h6-11,16,25-26,32H,12-15,17-19,30H2,1-5H3,(H,31,34)/t25-,26-/m0/s1 |
| Total Energy | -1563.807917 |
| Entropy | 3.476337D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1563.806972 |
| Standard InChI Key | InChIKey=LRKMHFVPUMKAMA-UIOOFZCWSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@H](CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)c4ccc(C)c(C)c4)[NH](C)C |
| SMILES | COc1ccc(cc1)[C@@H]([NH](C)C)CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(c(c1)C)C |
| Gibbs energy | -1563.910619 |
| Thermal correction to Energy | 0.775265 |
| Thermal correction to Enthalpy | 0.776209 |
| Thermal correction to Gibbs energy | 0.672563 |
