retrievium

C[C@@H]1c2c(sc(n2)NC(=O)c3ccc(cc3)OC)C[C@]4([C@H]1[C@H]([C@H](CC4)[C@H](C)C(=O)N(C)CC=C)O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@@H]1c2c(sc(n2)NC(=O)c3ccc(cc3)OC)C[C@]4([C@H]1[C@H]([C@H](CC4)[C@H](C)C(=O)N(C)CC=C)O)C
Molar mass	511.25048
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.76882
Number of basis functions	618
Zero Point Vibrational Energy	0.665513
InChI	InChI=1/C28H37N3O4S/c1-7-14-31(5)26(34)16(2)20-12-13-28(4)15-21-23(17(3)22(28)24(20)32)29-27(36-21)30-25(33)18-8-10-19(35-6)11-9-18/h7-11,16-17,20,22,24,32H,1,12-15H2,2-6H3,(H,29,30,33)/t16-,17-,20+,22+,24-,28-/m0/s1/f/h30H
Number of occupied orbitals	137
Energy at 0K	-1941.493162
Input SMILES	COc1ccc(cc1)C(=O)Nc1nc2c(s1)C[C@]1([C@H]([C@@H]2C)[C@@H](O)[C@H](CC1)[C@@H](C(=O)N(CC=C)C)C)C
Number of orbitals	618
Number of virtual orbitals	481
Standard InChI	InChI=1S/C28H37N3O4S/c1-7-14-31(5)26(34)16(2)20-12-13-28(4)15-21-23(17(3)22(28)24(20)32)29-27(36-21)30-25(33)18-8-10-19(35-6)11-9-18/h7-11,16-17,20,22,24,32H,1,12-15H2,2-6H3,(H,29,30,33)/t16-,17-,20+,22+,24-,28-/m0/s1
Total Energy	-1941.459163
Entropy	3.486903D-04
Number of imaginary frequencies	0
Enthalpy	-1941.458218
Standard InChI Key	InChIKey=DWOATDYGKULRMB-HEJKFJCXSA-N
Final Isomeric SMILES	COc1ccc(cc1)C(=O)Nc2sc3C[C@]4(C)CC[C@H]([C@H](C)C(=O)N(C)CC=C)[C@H](O)[C@H]4[C@H](C)c3n2
SMILES	COc1ccc(cc1)C(=O)Nc1nc2c(s1)C[C@]1([C@H]([C@@H]2C)[C@@H](O)[C@H](CC1)[C@@H](C(=O)N(CC=C)C)C)C
Gibbs energy	-1941.56218
Thermal correction to Energy	0.699512
Thermal correction to Enthalpy	0.700456
Thermal correction to Gibbs energy	0.596495