CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185990_s0 (100566)

Formula C₁₂H₁₀O₂S₂

MW 250.33

InChIKey IMAVIDBJKACAND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

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 2.44

logP 2.1813

PSA 96.94

MR 67.5046

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.30715

PM7_Total_Energy_ev -2550.82661

PM7_Electronic_Energy_ev -14033.00242

PM7_Dipole_Debye 1.89819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 273.57

PM7_COSMO_Volue_cubic_ang 281.64

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.1956041390289203

OPENEYE_Name (2~{R})-4-[5-(2-thienyl)-2-thienyl]but-3-yne-1,2-diol

SMILES C(#CC(CO)O)c1ccc(s1)c2cccs2

Canonical_SMILES OC[C@@H](C#Cc1ccc(s1)c1cccs1)O

InChI 1/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2

InChI_3D 1S/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2/t9-/m1/s1

AuxInfo 1/0/N:3,5,2,1,4,6,7,11,12,8,9,10,13,14,15,16/rA:26cCCCCCCCCCCCCOOSSHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s2s11;s11;s12;s7s9;s8s10;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;/rC:4.8358,.9509,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;7.6893,.025,0;6.7381,.3336,0;8.6405,-.2836,0;7.0468,1.2848,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-.7821,1.1061,0;7.8436,.5006,0;7.535,-.4506,0;6.5838,-.142,0;9.0119,.0511,0;6.712,1.6562,0;

Duplicates ChEBI185990_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185990_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185990_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185990_s0.sdf

Formula	C₁₂H₁₀O₂S₂
MW	250.33
InChIKey	IMAVIDBJKACAND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
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	2.44
logP	2.1813
PSA	96.94
MR	67.5046
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.30715
PM7_Total_Energy_ev	-2550.82661
PM7_Electronic_Energy_ev	-14033.00242
PM7_Dipole_Debye	1.89819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	273.57
PM7_COSMO_Volue_cubic_ang	281.64
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.1956041390289203
OPENEYE_Name	(2~{R})-4-[5-(2-thienyl)-2-thienyl]but-3-yne-1,2-diol
SMILES	C(#CC(CO)O)c1ccc(s1)c2cccs2
Canonical_SMILES	OC[C@@H](C#Cc1ccc(s1)c1cccs1)O
InChI	1/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2
InChI_3D	1S/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2/t9-/m1/s1
AuxInfo	1/0/N:3,5,2,1,4,6,7,11,12,8,9,10,13,14,15,16/rA:26cCCCCCCCCCCCCOOSSHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s2s11;s11;s12;s7s9;s8s10;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;/rC:4.8358,.9509,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;7.6893,.025,0;6.7381,.3336,0;8.6405,-.2836,0;7.0468,1.2848,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-.7821,1.1061,0;7.8436,.5006,0;7.535,-.4506,0;6.5838,-.142,0;9.0119,.0511,0;6.712,1.6562,0;
Duplicates	ChEBI185990_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185990_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185990_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185990_s0.sdf