retrievium

C[C@H]1CC(C[C@]2(C1)C(=O)N(C(=O)N2)CC(=O)N(C)[C@H](C)c3ccc(cc3)n4cncn4)(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H]1CC(C[C@]2(C1)C(=O)N(C(=O)N2)CC(=O)N(C)[C@H](C)c3ccc(cc3)n4cncn4)(C)C
Molar mass	452.25359
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.74978
Number of basis functions	559
Zero Point Vibrational Energy	0.590664
InChI	InChI=1/C24H32N6O3/c1-16-10-23(3,4)13-24(11-16)21(32)29(22(33)27-24)12-20(31)28(5)17(2)18-6-8-19(9-7-18)30-15-25-14-26-30/h6-9,14-17H,10-13H2,1-5H3,(H,27,33)/t16-,17+,24+/m0/s1/f/h27H
Number of occupied orbitals	121
Energy at 0K	-1478.238161
Input SMILES	C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C2=O)CC(=O)N([C@@H](c1ccc(cc1)n1ncnc1)C)C
Number of orbitals	559
Number of virtual orbitals	438
Standard InChI	InChI=1S/C24H32N6O3/c1-16-10-23(3,4)13-24(11-16)21(32)29(22(33)27-24)12-20(31)28(5)17(2)18-6-8-19(9-7-18)30-15-25-14-26-30/h6-9,14-17H,10-13H2,1-5H3,(H,27,33)/t16-,17+,24+/m0/s1
Total Energy	-1478.208617
Entropy	3.180781D-04
Number of imaginary frequencies	0
Enthalpy	-1478.207673
Standard InChI Key	InChIKey=MZPNJKRPNULYSG-OBWXTZQISA-N
Final Isomeric SMILES	C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N(C)[C@H](C)[C]3[CH][CH][C]([CH][CH]3)N4[CH][N][CH][N]4)C2=O
SMILES	C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C2=O)CC(=O)N([C@@H]([C]1[CH][CH][C]([CH][CH]1)[N@]1[N][CH][N][CH]1)C)C
Gibbs energy	-1478.302508
Thermal correction to Energy	0.620208
Thermal correction to Enthalpy	0.621152
Thermal correction to Gibbs energy	0.526316