CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104437 (4611)

Formula C₁₂H₉BrO₂S₂

MW 329.23

InChIKey SRSUXACQNABUKH-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.5977

PSA 90.84

MR 76.1353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.9754

PM7_Total_Energy_ev -2761.77852

PM7_Electronic_Energy_ev -16628.39083

PM7_Dipole_Debye 3.45321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 283.73

PM7_COSMO_Volue_cubic_ang 312.32

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 3.632518231633067

OPENEYE_Name 3-(4-bromophenyl)-5-methylsulfanyl-thiophene-2-carboxylic acid

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

Canonical_SMILES CSc1sc(c(c1)c1ccc(cc1)Br)C(=O)O

InChI 1/C12H9BrO2S2/c1-16-10-6-9(11(17-10)12(14)15)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H9BrO2S2/c1-16-10-6-9(11(17-10)12(14)15)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,15)

AuxInfo 1/1/N:12,1,2,3,4,5,6,8,7,10,9,11,17,13,14,16,15/E:(2,3)(4,5)(14,15)/F:12,1,2,3,4,5,6,8,7,10,9,11,17,14,13,16,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCOOSSBrHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s9;;d11;s11;s9s10;s10s12;s8;s1;s2;s3;s4;s5;s12;s12;s12;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;-1.466,2.2385,0;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;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;2.9498,2.3912,0;

Duplicates CHEMBL104437

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104437.sdf

Formula	C₁₂H₉BrO₂S₂
MW	329.23
InChIKey	SRSUXACQNABUKH-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.5977
PSA	90.84
MR	76.1353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.9754
PM7_Total_Energy_ev	-2761.77852
PM7_Electronic_Energy_ev	-16628.39083
PM7_Dipole_Debye	3.45321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	283.73
PM7_COSMO_Volue_cubic_ang	312.32
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	3.632518231633067
OPENEYE_Name	3-(4-bromophenyl)-5-methylsulfanyl-thiophene-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(sc2C(=O)O)SC)Br
Canonical_SMILES	CSc1sc(c(c1)c1ccc(cc1)Br)C(=O)O
InChI	1/C12H9BrO2S2/c1-16-10-6-9(11(17-10)12(14)15)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H9BrO2S2/c1-16-10-6-9(11(17-10)12(14)15)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,15)
AuxInfo	1/1/N:12,1,2,3,4,5,6,8,7,10,9,11,17,13,14,16,15/E:(2,3)(4,5)(14,15)/F:12,1,2,3,4,5,6,8,7,10,9,11,17,14,13,16,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCOOSSBrHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s9;;d11;s11;s9s10;s10s12;s8;s1;s2;s3;s4;s5;s12;s12;s12;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;-1.466,2.2385,0;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;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;2.9498,2.3912,0;
Duplicates	CHEMBL104437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104437.sdf