| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc[nH+]c(c1)N2CCN(CC2)CC[C@H]3Cn4c5c(cccc5O3)c(c4c6ccc(c(c6)O)O)C |
| Molar mass | 485.25527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.17967 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.626557 |
| InChI | InChI=1/C29H46N4O3/c1-19-8-10-30-27(16-19)32-14-12-31(13-15-32)11-9-22-18-33-28(21-6-7-24(34)25(35)17-21)20(2)23-4-3-5-26(36-22)29(23)33/h8,10,16,21-27,29-30,34-35H,3-7,9,11-15,17-18H2,1-2H3/t21-,22-,23+,24+,25-,26+,27-,29-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1558.953725 |
| Input SMILES | Cc1cc[nH+]c(c1)N1CCN(CC1)CC[C@@H]1Oc2cccc3c2n(C1)c(c1ccc(c(c1)O)O)c3C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C29H46N4O3/c1-19-8-10-30-27(16-19)32-14-12-31(13-15-32)11-9-22-18-33-28(21-6-7-24(34)25(35)17-21)20(2)23-4-3-5-26(36-22)29(23)33/h8,10,16,21-27,29-30,34-35H,3-7,9,11-15,17-18H2,1-2H3/t21-,22-,23+,24+,25-,26+,27-,29-/m0/s1 |
| Total Energy | -1558.923247 |
| Entropy | 3.265269D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1558.922303 |
| Standard InChI Key | InChIKey=AQUWINVAPUEILF-SKRINDTPSA-N |
| Final Isomeric SMILES | CC1=C[C@@H](NC=C1)N2CCN(CC[C@H]3CN4[C@@H]5[C@@H](CCC[C@@H]5C(=C4[C@H]6CC[C@@H](O)[C@@H](O)C6)C)O3)CC2 |
| SMILES | CC1=C[C@@H](NC=C1)N1CCN(CC1)CC[C@@H]1O[C@@H]2CCC[C@H]3[C@@H]2N(C1)C(=C3C)[C@H]1CC[C@H]([C@H](C1)O)O |
| Gibbs energy | -1559.019657 |
| Thermal correction to Energy | 0.657034 |
| Thermal correction to Enthalpy | 0.657979 |
| Thermal correction to Gibbs energy | 0.560624 |
