| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | OC[C@H]6O[C@@H](n4cnc5c(NCc1cccc2ccccc12)nc(NC3CCCC3)nc45)[C@H](O)[C@@H]6O |
| Molar mass | 490.23285 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16446 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.589063 |
| InChI | InChI=1/C26H32N6O4/c33-13-19-21(34)22(35)25(36-19)32-14-28-20-23(30-26(31-24(20)32)29-17-9-2-3-10-17)27-12-16-8-5-7-15-6-1-4-11-18(15)16/h1,4-8,11,14-15,17-19,21-22,25,33-35H,2-3,9-10,12-13H2,(H2,27,29,30,31)/t15-,18-,19+,21+,22+,25+/m0/s1/f/h27,29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1627.616078 |
| Input SMILES | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCc1cccc2c1cccc2 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H32N6O4/c33-13-19-21(34)22(35)25(36-19)32-14-28-20-23(30-26(31-24(20)32)29-17-9-2-3-10-17)27-12-16-8-5-7-15-6-1-4-11-18(15)16/h1,4-8,11,14-15,17-19,21-22,25,33-35H,2-3,9-10,12-13H2,(H2,27,29,30,31)/t15-,18-,19+,21+,22+,25+/m0/s1 |
| Total Energy | -1627.585852 |
| Entropy | 3.340131D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1627.584908 |
| Standard InChI Key | InChIKey=ROKKBAOMWKCMNU-LNWXQDQZSA-N |
| Final Isomeric SMILES | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4=CC=C[C@@H]5C=CC=C[C@H]45)nc(NC6CCCC6)nc23 |
| SMILES | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCC1=CC=C[C@H]2[C@@H]1C=CC=C2 |
| Gibbs energy | -1627.684494 |
| Thermal correction to Energy | 0.619289 |
| Thermal correction to Enthalpy | 0.620234 |
| Thermal correction to Gibbs energy | 0.520647 |
