| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Nc2nc(nc(n2)N)C[NH+]3CCC[C@@H]3c4ccc5c(c4)OCCCO5 |
| Molar mass | 433.2352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1261 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.55517 |
| InChI | InChI=1/C24H29N6O2/c1-16-5-8-18(9-6-16)26-24-28-22(27-23(25)29-24)15-30-11-2-4-19(30)17-7-10-20-21(14-17)32-13-3-12-31-20/h5-10,14,19,30H,2-4,11-13,15H2,1H3,(H3,25,26,27,28,29)/t19-/m1/s1/f/h26H,25H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1401.453739 |
| Input SMILES | Nc1nc(Nc2ccc(cc2)C)nc(n1)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H29N6O2/c1-16-5-8-18(9-6-16)26-24-28-22(27-23(25)29-24)15-30-11-2-4-19(30)17-7-10-20-21(14-17)32-13-3-12-31-20/h5-10,14,19,30H,2-4,11-13,15H2,1H3,(H3,25,26,27,28,29)/t19-/m1/s1 |
| Total Energy | -1401.427098 |
| Entropy | 3.049002D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1401.426153 |
| Standard InChI Key | InChIKey=LGAMYAPXFCIRED-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N[C]2[N][C](N)[N][C](C[NH]3CCC[C@@H]3[C]4[CH][CH][C]5OCCCO[C]5[CH]4)[N]2 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[NH][C]1[N][C]([N][C]([N]1)[NH2])C[NH]1CCC[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCCO2 |
| Gibbs energy | -1401.517059 |
| Thermal correction to Energy | 0.581811 |
| Thermal correction to Enthalpy | 0.582756 |
| Thermal correction to Gibbs energy | 0.49185 |
