CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107082 (7523)

Formula C₁₄H₁₃FO₂S₂

MW 296.38

InChIKey PLHKWDJAJPMOOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

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 4.71

logP 4.4528

PSA 79.84

MR 77.5205

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.05515

PM7_Total_Energy_ev -3304.66692

PM7_Electronic_Energy_ev -20626.63881

PM7_Dipole_Debye 3.25466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 306.24

PM7_COSMO_Volue_cubic_ang 333.64

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 3.404935122967343

OPENEYE_Name ethyl 3-(4-fluorophenyl)-5-methylsulfanyl-thiophene-2-carboxylate

SMILES c1cc(ccc1c2cc(sc2C(=O)OCC)SC)F

Canonical_SMILES CCOC(=O)c1sc(cc1c1ccc(cc1)F)SC

InChI 1/C14H13FO2S2/c1-3-17-14(16)13-11(8-12(18-2)19-13)9-4-6-10(15)7-5-9/h4-8H,3H2,1-2H3

InChI_3D 1S/C14H13FO2S2/c1-3-17-14(16)13-11(8-12(18-2)19-13)9-4-6-10(15)7-5-9/h4-8H,3H2,1-2H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,8,7,10,9,11,17,15,16,19,18/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCOOFSSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s9;;;s12;d11;s11s14;s8;s9s10;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;3.6126,-2.1247,0;2.2078,-3.1429,0;;2.0284,-1.417,0;1.0015,0,0;3.2081,-3.0449,0;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;3.7949,-3.8546,0;.5008,1.5426,0;-1.2577,1.2604,0;3.226,-.854,0;1.1205,-2.3799,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.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 CHEMBL107082

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107082.sdf

Formula	C₁₄H₁₃FO₂S₂
MW	296.38
InChIKey	PLHKWDJAJPMOOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
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	4.71
logP	4.4528
PSA	79.84
MR	77.5205
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.05515
PM7_Total_Energy_ev	-3304.66692
PM7_Electronic_Energy_ev	-20626.63881
PM7_Dipole_Debye	3.25466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	306.24
PM7_COSMO_Volue_cubic_ang	333.64
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	3.404935122967343
OPENEYE_Name	ethyl 3-(4-fluorophenyl)-5-methylsulfanyl-thiophene-2-carboxylate
SMILES	c1cc(ccc1c2cc(sc2C(=O)OCC)SC)F
Canonical_SMILES	CCOC(=O)c1sc(cc1c1ccc(cc1)F)SC
InChI	1/C14H13FO2S2/c1-3-17-14(16)13-11(8-12(18-2)19-13)9-4-6-10(15)7-5-9/h4-8H,3H2,1-2H3
InChI_3D	1S/C14H13FO2S2/c1-3-17-14(16)13-11(8-12(18-2)19-13)9-4-6-10(15)7-5-9/h4-8H,3H2,1-2H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,8,7,10,9,11,17,15,16,19,18/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCOOFSSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s9;;;s12;d11;s11s14;s8;s9s10;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;3.6126,-2.1247,0;2.2078,-3.1429,0;;2.0284,-1.417,0;1.0015,0,0;3.2081,-3.0449,0;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;3.7949,-3.8546,0;.5008,1.5426,0;-1.2577,1.2604,0;3.226,-.854,0;1.1205,-2.3799,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.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	CHEMBL107082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107082.sdf