CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195139 (108334)

Formula C₆H₈OS

MW 128.19

InChIKey VMJOFTHFJMLIKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.2829

PSA 48.47

MR 35.2538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.84254

PM7_Total_Energy_ev -1316.59285

PM7_Electronic_Energy_ev -5752.96826

PM7_Dipole_Debye 2.11356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 159

PM7_COSMO_Volue_cubic_ang 156.03

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.3633648485197556

OPENEYE_Name 2-(2-thienyl)ethanol

SMILES c1cc(sc1)CCO

Canonical_SMILES OCCc1cccs1

InChI 1/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2

InChI_3D 1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2

AuxInfo 1/0/N:1,2,5,6,3,4,7,8/rA:16nCCCCCCOSHHHHHHHH/rB:s1;d1;d2;s4;s5;s6;s3s4;s1;s2;s3;s5;s5;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.2163,1.5672,0;4.1678,1.8749,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.0624,2.0429,0;3.3701,1.0914,0;4.2724,2.3638,0;

Duplicates ChEBI195139

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195139.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195139.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195139.sdf

Formula	C₆H₈OS
MW	128.19
InChIKey	VMJOFTHFJMLIKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.2829
PSA	48.47
MR	35.2538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.84254
PM7_Total_Energy_ev	-1316.59285
PM7_Electronic_Energy_ev	-5752.96826
PM7_Dipole_Debye	2.11356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	159
PM7_COSMO_Volue_cubic_ang	156.03
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.3633648485197556
OPENEYE_Name	2-(2-thienyl)ethanol
SMILES	c1cc(sc1)CCO
Canonical_SMILES	OCCc1cccs1
InChI	1/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2
InChI_3D	1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,8/rA:16nCCCCCCOSHHHHHHHH/rB:s1;d1;d2;s4;s5;s6;s3s4;s1;s2;s3;s5;s5;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.2163,1.5672,0;4.1678,1.8749,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.0624,2.0429,0;3.3701,1.0914,0;4.2724,2.3638,0;
Duplicates	ChEBI195139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195139.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195139.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195139.sdf