CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104781 (4975)

Formula C₁₄H₁₃BrO₂S₂

MW 357.28

InChIKey QOXLJPUDQOTAJN-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 1

XLogP3 0

XLogP 5.37

logP 5.0762

PSA 79.84

MR 85.2625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.19359

PM7_Total_Energy_ev -3061.41408

PM7_Electronic_Energy_ev -20546.27873

PM7_Dipole_Debye 1.28464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 310.94

PM7_COSMO_Volue_cubic_ang 357.89

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 3.3965417118093173

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

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

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

InChI 1/C14H13BrO2S2/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/C14H13BrO2S2/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:12,13,14,1,2,3,4,5,6,8,7,10,9,11,19,15,16,18,17/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCOOSSBrHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s9;;;s12;d11;s11s14;s9s10;s10s13;s8;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;.5008,1.5426,0;-1.2577,1.2604,0;3.7949,-3.8546,0;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 CHEMBL104781

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104781.sdf

Formula	C₁₄H₁₃BrO₂S₂
MW	357.28
InChIKey	QOXLJPUDQOTAJN-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	1
XLogP3	0
XLogP	5.37
logP	5.0762
PSA	79.84
MR	85.2625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.19359
PM7_Total_Energy_ev	-3061.41408
PM7_Electronic_Energy_ev	-20546.27873
PM7_Dipole_Debye	1.28464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	310.94
PM7_COSMO_Volue_cubic_ang	357.89
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	3.3965417118093173
OPENEYE_Name	ethyl 3-(4-bromophenyl)-5-methylsulfanyl-thiophene-2-carboxylate
SMILES	c1cc(ccc1c2cc(sc2C(=O)OCC)SC)Br
Canonical_SMILES	CCOC(=O)c1sc(cc1c1ccc(cc1)Br)SC
InChI	1/C14H13BrO2S2/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/C14H13BrO2S2/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:12,13,14,1,2,3,4,5,6,8,7,10,9,11,19,15,16,18,17/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCOOSSBrHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s9;;;s12;d11;s11s14;s9s10;s10s13;s8;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;.5008,1.5426,0;-1.2577,1.2604,0;3.7949,-3.8546,0;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	CHEMBL104781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104781.sdf