retrievium

C[C@@H]1c2c(sc([nH+]2)NCC=C)C[C@]3([C@H]1[C@H]([C@@H](CC3)[C@H](C)C(=O)NCCN4CCOCC4)O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@@H]1c2c(sc([nH+]2)NCC=C)C[C@]3([C@H]1[C@H]([C@@H](CC3)[C@H](C)C(=O)NCCN4CCOCC4)O)C
Molar mass	477.28994
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.59684
Number of basis functions	581
Zero Point Vibrational Energy	0.701635
InChI	InChI=1/C25H41N4O3S/c1-5-8-27-24-28-21-17(3)20-22(30)18(6-7-25(20,4)15-19(21)33-24)16(2)23(31)26-9-10-29-11-13-32-14-12-29/h5,16-18,20,22,27-28,30H,1,6-15H2,2-4H3,(H,26,31)/t16-,17-,18-,20+,22-,25-/m0/s1/f/h26H
Number of occupied orbitals	129
Energy at 0K	-1809.554579
Input SMILES	C=CCNc1sc2c([nH+]1)[C@@H](C)[C@H]1[C@@](C2)(C)CC[C@H]([C@@H]1O)[C@@H](C(=O)NCCN1CCOCC1)C
Number of orbitals	581
Number of virtual orbitals	452
Standard InChI	InChI=1S/C25H41N4O3S/c1-5-8-27-24-28-21-17(3)20-22(30)18(6-7-25(20,4)15-19(21)33-24)16(2)23(31)26-9-10-29-11-13-32-14-12-29/h5,16-18,20,22,27-28,30H,1,6-15H2,2-4H3,(H,26,31)/t16-,17-,18-,20+,22-,25-/m0/s1
Total Energy	-1809.522194
Entropy	3.406104D-04
Number of imaginary frequencies	0
Enthalpy	-1809.52125
Standard InChI Key	InChIKey=RMKAWVXADKBSBR-JCTLWEGCSA-N
Final Isomeric SMILES	C[C@@H]([C@@H]1CC[C@@]2(C)CC3=C(N[C](NCC=C)S3)[C@@H](C)[C@@H]2[C@H]1O)C(=O)NCCN4CCOCC4
SMILES	C=CC[NH][C]1[NH]C2=C(S1)C[C@]1([C@H]([C@@H]2C)[C@@H](O)[C@@H](CC1)[C@@H](C(=O)NCCN1CCOCC1)C)C
Gibbs energy	-1809.622803
Thermal correction to Energy	0.73402
Thermal correction to Enthalpy	0.734965
Thermal correction to Gibbs energy	0.633411