retrievium

CCn1c2ccccc2c3c1ccc(c3)[C@H]4[C@@H]5CC=C[C@H]5c6cccc(c6N4)OCC(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CCn1c2ccccc2c3c1ccc(c3)[C@H]4[C@@H]5CC=C[C@H]5c6cccc(c6N4)OCC(C)C
Molar mass	436.25146
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	9.83956
Number of basis functions	559
Zero Point Vibrational Energy	0.594293
InChI	InChI=1/C30H32N2O/c1-4-32-26-13-6-5-9-22(26)25-17-20(15-16-27(25)32)29-23-11-7-10-21(23)24-12-8-14-28(30(24)31-29)33-18-19(2)3/h5-10,12-17,19,21,23,29,31H,4,11,18H2,1-3H3/t21-,23-,29+/m1/s1
Number of occupied orbitals	117
Energy at 0K	-1337.851508
Input SMILES	CCn1c2ccc(cc2c2c1cccc2)[C@@H]1Nc2c(cccc2[C@H]2[C@H]1CC=C2)OCC(C)C
Number of orbitals	559
Number of virtual orbitals	442
Standard InChI	InChI=1S/C30H32N2O/c1-4-32-26-13-6-5-9-22(26)25-17-20(15-16-27(25)32)29-23-11-7-10-21(23)24-12-8-14-28(30(24)31-29)33-18-19(2)3/h5-10,12-17,19,21,23,29,31H,4,11,18H2,1-3H3/t21-,23-,29+/m1/s1
Total Energy	-1337.824458
Entropy	2.956331D-04
Number of imaginary frequencies	0
Enthalpy	-1337.823514
Standard InChI Key	InChIKey=VJJMXCXQCUXYRI-NWKHUOOYSA-N
Final Isomeric SMILES	CCN1[C]2[CH][CH][CH][CH][C]2[C]3[CH][C]([CH][CH][C]13)[C@@H]4N[C]5[C]([CH][CH][CH][C]5[C@@H]6C=CC[C@@H]46)OCC(C)C
SMILES	CCN1[C]2[CH][CH][C]([CH][C]2[C]2[C]1[CH][CH][CH][CH]2)[C@@H]1N[C]2[C]([CH][CH][CH][C]2[C@H]2[C@H]1CC=C2)OCC(C)C
Gibbs energy	-1337.911657
Thermal correction to Energy	0.621343
Thermal correction to Enthalpy	0.622287
Thermal correction to Gibbs energy	0.534144