Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1cccc(c1)n2c(cn3c2nc4c3c(=O)n(c(=O)n4C)C[C@@H](C)C[NH+]5CCC(CC5)C(=O)N)C |
Molar mass | 492.27231 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.48747 |
Number of basis functions | 608 |
Zero Point Vibrational Energy | 0.638198 |
InChI | InChI=1/C26H38N7O3/c1-16-6-5-7-20(12-16)33-18(3)15-31-21-23(28-25(31)33)29(4)26(36)32(24(21)35)14-17(2)13-30-10-8-19(9-11-30)22(27)34/h5-7,12,15,17,19,21,23,25,28,30H,8-11,13-14H2,1-4H3,(H2,27,34)/t17-,21+,23+,25-/m0/s1/f/h27H2 |
Number of occupied orbitals | 131 |
Energy at 0K | -1609.362772 |
Input SMILES | Cc1cccc(c1)n1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)C[C@H](C[NH+]1CCC(CC1)C(=O)N)C |
Number of orbitals | 608 |
Number of virtual orbitals | 477 |
Standard InChI | InChI=1S/C26H38N7O3/c1-16-6-5-7-20(12-16)33-18(3)15-31-21-23(28-25(31)33)29(4)26(36)32(24(21)35)14-17(2)13-30-10-8-19(9-11-30)22(27)34/h5-7,12,15,17,19,21,23,25,28,30H,8-11,13-14H2,1-4H3,(H2,27,34)/t17-,21+,23+,25-/m0/s1 |
Total Energy | -1609.330042 |
Entropy | 3.515278D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1609.329098 |
Standard InChI Key | InChIKey=GDIZOMZJFFAYAS-LHRZFOQESA-N |
Final Isomeric SMILES | C[C@H](CN1C(=O)[C@H]2[C@H](N[C@H]3N2C=C(C)N3c4cccc(C)c4)N(C)C1=O)C[NH]5CC[C@H](CC5)C(N)=O |
SMILES | C[C@H](CN1C(=O)[C@H]2[C@@H](N(C1=O)C)N[C@H]1N2C=C(N1c1cccc(c1)C)C)C[NH]1CC[C@H](CC1)C(=O)N |
Gibbs energy | -1609.433906 |
Thermal correction to Energy | 0.670928 |
Thermal correction to Enthalpy | 0.671872 |
Thermal correction to Gibbs energy | 0.567064 |