CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105732 (5945)

Formula C₁₄H₁₄O₂S₂

MW 278.38

InChIKey GGZLXTHMLOSPGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.3137

PSA 79.84

MR 77.5625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.89126

PM7_Total_Energy_ev -2852.4434

PM7_Electronic_Energy_ev -18603.07843

PM7_Dipole_Debye 1.89308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 299.03

PM7_COSMO_Volue_cubic_ang 324.5

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.2277365389766945

OPENEYE_Name ethyl 5-methylsulfanyl-3-phenyl-thiophene-2-carboxylate

SMILES c1ccc(cc1)c2cc(sc2C(=O)OCC)SC

Canonical_SMILES CCOC(=O)c1sc(cc1c1ccccc1)SC

InChI 1/C14H14O2S2/c1-3-16-14(15)13-11(9-12(17-2)18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChI_3D 1S/C14H14O2S2/c1-3-16-14(15)13-11(9-12(17-2)18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,7,8,10,9,11,15,16,18,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d8;d6;s9;;;s12;d11;s11s14;s9s10;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;;2.0284,-1.417,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;-1.466,2.2385,0;3.4256,2.545,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;-.2944,-.4041,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;3.5794,2.0693,0;3.2717,3.0208,0;

Duplicates CHEMBL105732

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105732.sdf

Formula	C₁₄H₁₄O₂S₂
MW	278.38
InChIKey	GGZLXTHMLOSPGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.3137
PSA	79.84
MR	77.5625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.89126
PM7_Total_Energy_ev	-2852.4434
PM7_Electronic_Energy_ev	-18603.07843
PM7_Dipole_Debye	1.89308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	299.03
PM7_COSMO_Volue_cubic_ang	324.5
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.2277365389766945
OPENEYE_Name	ethyl 5-methylsulfanyl-3-phenyl-thiophene-2-carboxylate
SMILES	c1ccc(cc1)c2cc(sc2C(=O)OCC)SC
Canonical_SMILES	CCOC(=O)c1sc(cc1c1ccccc1)SC
InChI	1/C14H14O2S2/c1-3-16-14(15)13-11(9-12(17-2)18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChI_3D	1S/C14H14O2S2/c1-3-16-14(15)13-11(9-12(17-2)18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,7,8,10,9,11,15,16,18,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d8;d6;s9;;;s12;d11;s11s14;s9s10;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;;2.0284,-1.417,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;-1.466,2.2385,0;3.4256,2.545,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;-.2944,-.4041,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;3.5794,2.0693,0;3.2717,3.0208,0;
Duplicates	CHEMBL105732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105732.sdf