CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16887 (5983)

Formula C₁₂H₁₀OS₂

MW 234.33

InChIKey ASKPCVROMAYWEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 5

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 3.16

logP 3.2105

PSA 76.71

MR 66.3428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.31311

PM7_Total_Energy_ev -2255.76378

PM7_Electronic_Energy_ev -12322.33164

PM7_Dipole_Debye 2.31327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 265.04

PM7_COSMO_Volue_cubic_ang 270.88

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.0990139496355202

OPENEYE_Name 4-[5-(2-thienyl)-2-thienyl]but-3-yn-1-ol

SMILES C(#CCCO)c1ccc(s1)c2cccs2

Canonical_SMILES OCCC#Cc1ccc(s1)c1cccs1

InChI 1/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2

InChI_3D 1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2

AuxInfo 1/0/N:2,11,3,1,5,4,6,12,7,8,9,10,13,14,15/rA:25nCCCCCCCCCCCCOSSHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;s2;s11;s12;s7s9;s8s10;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;/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;6.7381,.3336,0;7.6893,.025,0;8.6405,-.2836,0;.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;6.8925,.8092,0;6.5838,-.142,0;7.8436,.5006,0;7.535,-.4506,0;9.0119,.0511,0;

Duplicates ChEBI16887

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16887.sdf

Formula	C₁₂H₁₀OS₂
MW	234.33
InChIKey	ASKPCVROMAYWEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	5
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	3.16
logP	3.2105
PSA	76.71
MR	66.3428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.31311
PM7_Total_Energy_ev	-2255.76378
PM7_Electronic_Energy_ev	-12322.33164
PM7_Dipole_Debye	2.31327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	265.04
PM7_COSMO_Volue_cubic_ang	270.88
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.0990139496355202
OPENEYE_Name	4-[5-(2-thienyl)-2-thienyl]but-3-yn-1-ol
SMILES	C(#CCCO)c1ccc(s1)c2cccs2
Canonical_SMILES	OCCC#Cc1ccc(s1)c1cccs1
InChI	1/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2
InChI_3D	1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2
AuxInfo	1/0/N:2,11,3,1,5,4,6,12,7,8,9,10,13,14,15/rA:25nCCCCCCCCCCCCOSSHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;s2;s11;s12;s7s9;s8s10;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;/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;6.7381,.3336,0;7.6893,.025,0;8.6405,-.2836,0;.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;6.8925,.8092,0;6.5838,-.142,0;7.8436,.5006,0;7.535,-.4506,0;9.0119,.0511,0;
Duplicates	ChEBI16887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16887.sdf