CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179158 (95203)

Formula C₈H₁₂OS₂

MW 188.3

InChIKey YFPPCUTVJGGSQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.7383

PSA 63.74

MR 52.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.90158

PM7_Total_Energy_ev -1793.3831

PM7_Electronic_Energy_ev -9462.17041

PM7_Dipole_Debye 2.83958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 217.32

PM7_COSMO_Volue_cubic_ang 228.33

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.83671419371458

OPENEYE_Name 2-methyl-3-(propyldisulfanyl)furan

SMILES c1coc(c1SSCCC)C

Canonical_SMILES CCCSSc1ccoc1C

InChI 1/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3

InChI_3D 1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3

AuxInfo 1/0/N:6,5,7,1,2,8,4,3,9,11,10/rA:23nCCCCCCCCOSSHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s6;s7;s2s4;s3;s8s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.9409,-4.152,0;2.3541,-3.3422,0;1.7673,-2.5325,0;.5008,1.5426,0;1.5883,-.8097,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.536,-4.4454,0;3.3458,-3.8586,0;3.2343,-4.5568,0;2.7589,-3.0488,0;1.9492,-3.6356,0;2.1721,-2.2391,0;1.3624,-2.8259,0;

Duplicates ChEBI179158

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179158.sdf

Formula	C₈H₁₂OS₂
MW	188.3
InChIKey	YFPPCUTVJGGSQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.7383
PSA	63.74
MR	52.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.90158
PM7_Total_Energy_ev	-1793.3831
PM7_Electronic_Energy_ev	-9462.17041
PM7_Dipole_Debye	2.83958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	217.32
PM7_COSMO_Volue_cubic_ang	228.33
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.83671419371458
OPENEYE_Name	2-methyl-3-(propyldisulfanyl)furan
SMILES	c1coc(c1SSCCC)C
Canonical_SMILES	CCCSSc1ccoc1C
InChI	1/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3
InChI_3D	1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3
AuxInfo	1/0/N:6,5,7,1,2,8,4,3,9,11,10/rA:23nCCCCCCCCOSSHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s6;s7;s2s4;s3;s8s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.9409,-4.152,0;2.3541,-3.3422,0;1.7673,-2.5325,0;.5008,1.5426,0;1.5883,-.8097,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.536,-4.4454,0;3.3458,-3.8586,0;3.2343,-4.5568,0;2.7589,-3.0488,0;1.9492,-3.6356,0;2.1721,-2.2391,0;1.3624,-2.8259,0;
Duplicates	ChEBI179158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179158.sdf