CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187150_s0 (101592)

Formula C₈H₈O₂S

MW 168.21

InChIKey DJUPJQDYDPZCJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 0.4528

PSA 68.7

MR 44.1916

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.74574

PM7_Total_Energy_ev -1855.98243

PM7_Electronic_Energy_ev -8522.89671

PM7_Dipole_Debye 1.85561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 204.51

PM7_COSMO_Volue_cubic_ang 196.52

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.8004534642306322

OPENEYE_Name (2~{R})-4-(2-thienyl)but-3-yne-1,2-diol

SMILES C(#CC(CO)O)c1cccs1

Canonical_SMILES OC[C@@H](C#Cc1cccs1)O

InChI 1/C8H8O2S/c9-6-7(10)3-4-8-2-1-5-11-8/h1-2,5,7,9-10H,6H2

InChI_3D 1S/C8H8O2S/c9-6-7(10)3-4-8-2-1-5-11-8/h1-2,5,7,9-10H,6H2/t7-/m1/s1

AuxInfo 1/0/N:3,4,2,1,5,7,8,6,9,10,11/rA:19cCCCCCCCCOOSHHHHHHHH/rB:t1;;s3;d3;s1d4;;s2s7;s7;s8;s5s6;s3;s4;s5;s7;s7;s8;s9;s10;/rC:2.2648,1.2595,0;3.2163,1.5672,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;4.1678,1.8749,0;6.0707,2.4902,0;3.8601,2.8263,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;6.1754,2.9791,0;3.3712,2.931,0;

Duplicates ChEBI187150_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187150_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187150_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187150_s0.sdf

Formula	C₈H₈O₂S
MW	168.21
InChIKey	DJUPJQDYDPZCJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	0.4528
PSA	68.7
MR	44.1916
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.74574
PM7_Total_Energy_ev	-1855.98243
PM7_Electronic_Energy_ev	-8522.89671
PM7_Dipole_Debye	1.85561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	204.51
PM7_COSMO_Volue_cubic_ang	196.52
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.8004534642306322
OPENEYE_Name	(2~{R})-4-(2-thienyl)but-3-yne-1,2-diol
SMILES	C(#CC(CO)O)c1cccs1
Canonical_SMILES	OC[C@@H](C#Cc1cccs1)O
InChI	1/C8H8O2S/c9-6-7(10)3-4-8-2-1-5-11-8/h1-2,5,7,9-10H,6H2
InChI_3D	1S/C8H8O2S/c9-6-7(10)3-4-8-2-1-5-11-8/h1-2,5,7,9-10H,6H2/t7-/m1/s1
AuxInfo	1/0/N:3,4,2,1,5,7,8,6,9,10,11/rA:19cCCCCCCCCOOSHHHHHHHH/rB:t1;;s3;d3;s1d4;;s2s7;s7;s8;s5s6;s3;s4;s5;s7;s7;s8;s9;s10;/rC:2.2648,1.2595,0;3.2163,1.5672,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;4.1678,1.8749,0;6.0707,2.4902,0;3.8601,2.8263,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;6.1754,2.9791,0;3.3712,2.931,0;
Duplicates	ChEBI187150_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187150_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187150_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187150_s0.sdf