| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | OC5CCN(CCCOc3n[nH]c4ncnc(Nc2ccc(OCc1ccccn1)c(Cl)c2)c34)CC5 |
| Molar mass | 509.19422 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75739 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.560174 |
| InChI | InChI=1/C25H28ClN7O3/c26-20-14-17(5-6-21(20)36-15-18-4-1-2-9-27-18)30-23-22-24(29-16-28-23)31-32-25(22)35-13-3-10-33-11-7-19(34)8-12-33/h1-2,4-6,9,14,16,19,34H,3,7-8,10-13,15H2,(H2,28,29,30,31,32)/f/h30-31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2027.636511 |
| Input SMILES | OC1CCN(CC1)CCCOc1n[nH]c2c1c(ncn2)Nc1ccc(c(c1)Cl)OCc1ccccn1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C25H28ClN7O3/c26-20-14-17(5-6-21(20)36-15-18-4-1-2-9-27-18)30-23-22-24(29-16-28-23)31-32-25(22)35-13-3-10-33-11-7-19(34)8-12-33/h1-2,4-6,9,14,16,19,34H,3,7-8,10-13,15H2,(H2,28,29,30,31,32) |
| Total Energy | -2027.606095 |
| Entropy | 3.448767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2027.605151 |
| Standard InChI Key | InChIKey=YJELZTGEMAQGHU-UHFFFAOYSA-N |
| Final Isomeric SMILES | OC1CCN(CCCO[C]2[N]N[C]3[N][CH][N][C](N[C]4[CH][CH][C](OC[C]5[CH][CH][CH][CH][N]5)[C](Cl)[CH]4)[C]23)CC1 |
| SMILES | O[C@@H]1CCN(CC1)CCCO[C]1[N]N[C]2[C]1[C]([N][CH][N]2)N[C]1[CH][CH][C]([C]([CH]1)Cl)OC[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -2027.707976 |
| Thermal correction to Energy | 0.590589 |
| Thermal correction to Enthalpy | 0.591534 |
| Thermal correction to Gibbs energy | 0.488708 |
