CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196509 (2539309)

Formula C₁₄H₁₆O₄S

MW 280.34

InChIKey OZUXJPFGKNUMJY-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.3258

PSA 84

MR 75.9678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.52144

PM7_Total_Energy_ev -3293.28625

PM7_Electronic_Energy_ev -21123.90238

PM7_Dipole_Debye 2.04621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 299.79

PM7_COSMO_Volue_cubic_ang 327.55

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 2.7417984221285296

OPENEYE_Name 4-(5,6-dimethoxybenzothiophen-2-yl)butanoic acid

SMILES c1c2cc(sc2cc(c1OC)OC)CCCC(=O)O

Canonical_SMILES COc1cc2sc(cc2cc1OC)CCCC(=O)O

InChI 1/C14H16O4S/c1-17-11-7-9-6-10(4-3-5-14(15)16)19-13(9)8-12(11)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H16O4S/c1-17-11-7-9-6-10(4-3-5-14(15)16)19-13(9)8-12(11)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:10,11,14,12,13,2,1,3,4,8,5,6,7,9,15,16,17,18,19/E:(15,16)/F:10,11,14,12,13,2,1,3,4,8,5,6,7,9,16,15,17,18,19/rA:35nCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;;;;s8;s9;s12s13;d9;s9;s5s10;s6s11;s7s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2858,.5025,0;-1.732,-.0025,0;-.8705,2.5032,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;7.7859,-.3635,0;7.7857,1.3686,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;5.2858,1.0024,0;5.2858,.0024,0;8.2857,1.3686,0;

Duplicates CHEMBL5196509

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196509.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196509.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196509.sdf

Formula	C₁₄H₁₆O₄S
MW	280.34
InChIKey	OZUXJPFGKNUMJY-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.3258
PSA	84
MR	75.9678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.52144
PM7_Total_Energy_ev	-3293.28625
PM7_Electronic_Energy_ev	-21123.90238
PM7_Dipole_Debye	2.04621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	299.79
PM7_COSMO_Volue_cubic_ang	327.55
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	2.7417984221285296
OPENEYE_Name	4-(5,6-dimethoxybenzothiophen-2-yl)butanoic acid
SMILES	c1c2cc(sc2cc(c1OC)OC)CCCC(=O)O
Canonical_SMILES	COc1cc2sc(cc2cc1OC)CCCC(=O)O
InChI	1/C14H16O4S/c1-17-11-7-9-6-10(4-3-5-14(15)16)19-13(9)8-12(11)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H16O4S/c1-17-11-7-9-6-10(4-3-5-14(15)16)19-13(9)8-12(11)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:10,11,14,12,13,2,1,3,4,8,5,6,7,9,15,16,17,18,19/E:(15,16)/F:10,11,14,12,13,2,1,3,4,8,5,6,7,9,16,15,17,18,19/rA:35nCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;;;;s8;s9;s12s13;d9;s9;s5s10;s6s11;s7s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2858,.5025,0;-1.732,-.0025,0;-.8705,2.5032,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;7.7859,-.3635,0;7.7857,1.3686,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;5.2858,1.0024,0;5.2858,.0024,0;8.2857,1.3686,0;
Duplicates	CHEMBL5196509
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196509.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196509.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196509.sdf