CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105563 (5760)

Formula C₁₃H₁₃NO₂S₂

MW 279.37

InChIKey TZUNHFITXLQYMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.7087

PSA 92.73

MR 75.3575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.53888

PM7_Total_Energy_ev -2902.19672

PM7_Electronic_Energy_ev -18680.65274

PM7_Dipole_Debye 4.24699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 295.03

PM7_COSMO_Volue_cubic_ang 319.33

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 3.4202438662712322

OPENEYE_Name ethyl 5-methylsulfanyl-3-(3-pyridyl)thiophene-2-carboxylate

SMILES c1cc(cnc1)c2cc(sc2C(=O)OCC)SC

Canonical_SMILES CCOC(=O)c1sc(cc1c1cccnc1)SC

InChI 1/C13H13NO2S2/c1-3-16-13(15)12-10(7-11(17-2)18-12)9-5-4-6-14-8-9/h4-8H,3H2,1-2H3

InChI_3D 1S/C13H13NO2S2/c1-3-16-13(15)12-10(7-11(17-2)18-12)9-5-4-6-14-8-9/h4-8H,3H2,1-2H3

AuxInfo 1/0/N:11,12,13,1,2,4,3,5,6,7,9,8,10,14,15,16,18,17/rA:31nCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHH/rB:d1;;s1;;s2d5;s3s6;d7;d3;s8;;;s11;d4s5;d10;s10s13;s8s9;s9s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.8675,.4975,0;;2.6478,.4034,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;1.8348,-1.0001,0;3.3148,-.3416,0;1.0906,-1.668,0;-1.3484,-2.6933,0;4.7159,.6767,0;-.6042,-2.0253,0;0,2.0104,0;1.2969,-2.6465,0;.1401,-1.3574,0;2.8173,-1.2096,0;4.3093,-.2369,0;-1.3001,.2469,0;0,-.5,0;2.7525,.8923,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6824,-2.3211,0;-1.0145,-3.0654,0;-1.7206,-3.0272,0;5.1727,.4734,0;4.259,.88,0;4.9191,1.1335,0;-.2702,-2.3975,0;-.9381,-1.6532,0;

Duplicates CHEMBL105563

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105563.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105563.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105563.sdf

Formula	C₁₃H₁₃NO₂S₂
MW	279.37
InChIKey	TZUNHFITXLQYMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.7087
PSA	92.73
MR	75.3575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.53888
PM7_Total_Energy_ev	-2902.19672
PM7_Electronic_Energy_ev	-18680.65274
PM7_Dipole_Debye	4.24699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	295.03
PM7_COSMO_Volue_cubic_ang	319.33
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	3.4202438662712322
OPENEYE_Name	ethyl 5-methylsulfanyl-3-(3-pyridyl)thiophene-2-carboxylate
SMILES	c1cc(cnc1)c2cc(sc2C(=O)OCC)SC
Canonical_SMILES	CCOC(=O)c1sc(cc1c1cccnc1)SC
InChI	1/C13H13NO2S2/c1-3-16-13(15)12-10(7-11(17-2)18-12)9-5-4-6-14-8-9/h4-8H,3H2,1-2H3
InChI_3D	1S/C13H13NO2S2/c1-3-16-13(15)12-10(7-11(17-2)18-12)9-5-4-6-14-8-9/h4-8H,3H2,1-2H3
AuxInfo	1/0/N:11,12,13,1,2,4,3,5,6,7,9,8,10,14,15,16,18,17/rA:31nCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHH/rB:d1;;s1;;s2d5;s3s6;d7;d3;s8;;;s11;d4s5;d10;s10s13;s8s9;s9s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.8675,.4975,0;;2.6478,.4034,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;1.8348,-1.0001,0;3.3148,-.3416,0;1.0906,-1.668,0;-1.3484,-2.6933,0;4.7159,.6767,0;-.6042,-2.0253,0;0,2.0104,0;1.2969,-2.6465,0;.1401,-1.3574,0;2.8173,-1.2096,0;4.3093,-.2369,0;-1.3001,.2469,0;0,-.5,0;2.7525,.8923,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6824,-2.3211,0;-1.0145,-3.0654,0;-1.7206,-3.0272,0;5.1727,.4734,0;4.259,.88,0;4.9191,1.1335,0;-.2702,-2.3975,0;-.9381,-1.6532,0;
Duplicates	CHEMBL105563
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105563.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105563.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105563.sdf