CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186880 (101364)

Formula C₈H₁₂OS

MW 156.24

InChIKey WCHRNAKORAINOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

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 2.44

logP 2.9212

PSA 38.44

MR 45.686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.78511

PM7_Total_Energy_ev -1616.12334

PM7_Electronic_Energy_ev -8142.9432

PM7_Dipole_Debye 2.18665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 199.17

PM7_COSMO_Volue_cubic_ang 200.98

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.0951955778370235

OPENEYE_Name 2-(isopropylsulfanylmethyl)furan

SMILES c1cc(oc1)CSC(C)C

Canonical_SMILES CC(SCc1ccco1)C

InChI 1/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3

InChI_3D 1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,7,8,4,9,10/E:(1,2)/rA:22nCCCCCCCCOSHHHHHHHHHHHH/rB:s1;d1;d2;;;s4;s5s6;s3s4;s7s8;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.4755,.9234,0;3.8601,2.8263,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.9512,1.0772,0;3.9997,.7695,0;4.6293,.4476,0;3.3843,2.6725,0;4.3358,2.9802,0;3.7062,3.3021,0;2.4186,.7837,0;2.1109,1.7352,0;4.6435,2.0287,0;

Duplicates ChEBI186880

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186880.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186880.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186880.sdf

Formula	C₈H₁₂OS
MW	156.24
InChIKey	WCHRNAKORAINOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
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	2.44
logP	2.9212
PSA	38.44
MR	45.686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.78511
PM7_Total_Energy_ev	-1616.12334
PM7_Electronic_Energy_ev	-8142.9432
PM7_Dipole_Debye	2.18665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	199.17
PM7_COSMO_Volue_cubic_ang	200.98
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.0951955778370235
OPENEYE_Name	2-(isopropylsulfanylmethyl)furan
SMILES	c1cc(oc1)CSC(C)C
Canonical_SMILES	CC(SCc1ccco1)C
InChI	1/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
InChI_3D	1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,7,8,4,9,10/E:(1,2)/rA:22nCCCCCCCCOSHHHHHHHHHHHH/rB:s1;d1;d2;;;s4;s5s6;s3s4;s7s8;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.4755,.9234,0;3.8601,2.8263,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.9512,1.0772,0;3.9997,.7695,0;4.6293,.4476,0;3.3843,2.6725,0;4.3358,2.9802,0;3.7062,3.3021,0;2.4186,.7837,0;2.1109,1.7352,0;4.6435,2.0287,0;
Duplicates	ChEBI186880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186880.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186880.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186880.sdf