retrievium

C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc2nnc3n2c4ccccc4c(=O)n3CCC(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc2nnc3n2c4ccccc4c(=O)n3CCC(C)C
Molar mass	461.28245
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.73156
Number of basis functions	562
Zero Point Vibrational Energy	0.668993
InChI	InChI=1/C24H39N5O2S/c1-15(2)13-14-28-22(31)18-10-6-8-12-20(18)29-23(28)26-27-24(29)32-17(4)21(30)25-19-11-7-5-9-16(19)3/h15-20H,5-14H2,1-4H3,(H,25,30)/t16-,17+,18+,19+,20+/m0/s1/f/h25H
Number of occupied orbitals	125
Energy at 0K	-1750.412777
Input SMILES	CC(CCn1c2nnc(n2c2c(c1=O)cccc2)S[C@@H](C(=O)N[C@@H]1CCCC[C@@H]1C)C)C
Number of orbitals	562
Number of virtual orbitals	437
Standard InChI	InChI=1S/C24H39N5O2S/c1-15(2)13-14-28-22(31)18-10-6-8-12-20(18)29-23(28)26-27-24(29)32-17(4)21(30)25-19-11-7-5-9-16(19)3/h15-20H,5-14H2,1-4H3,(H,25,30)/t16-,17+,18+,19+,20+/m0/s1
Total Energy	-1750.381803
Entropy	3.337850D-04
Number of imaginary frequencies	0
Enthalpy	-1750.380859
Standard InChI Key	InChIKey=IZHVQFZQSCIXJV-OMQSBVIBSA-N
Final Isomeric SMILES	CC(C)CCN1[C]2[N]N=C(S[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)N2[C@@H]4CCCC[C@H]4C1=O
SMILES	CC(CCN1C(=O)[C@@H]2CCCC[C@H]2N2[C]1[N][N]=C2S[C@@H]([C]([NH][C@@H]1CCCC[C@@H]1C)=O)C)C
Gibbs energy	-1750.480377
Thermal correction to Energy	0.699966
Thermal correction to Enthalpy	0.70091
Thermal correction to Gibbs energy	0.601392