CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192779_s0 (2535209)

Formula C₁₄H₁₆O₅S

MW 296.34

InChIKey SUGRQAYGYDCXLH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.8167

PSA 104.23

MR 77.1296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.26802

PM7_Total_Energy_ev -3588.43913

PM7_Electronic_Energy_ev -23590.70182

PM7_Dipole_Debye 2.22699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 303.59

PM7_COSMO_Volue_cubic_ang 341.39

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.7608231675898494

OPENEYE_Name (4~{R})-4-(5,6-dimethoxybenzothiophen-2-yl)-4-hydroxy-butanoic acid

SMILES c1c2cc(sc2cc(c1OC)OC)C(CCC(=O)O)O

Canonical_SMILES COc1cc2sc(cc2cc1OC)[C@@H](CCC(=O)O)O

InChI 1/C14H16O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7,9,15H,3-4H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H16O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7,9,15H,3-4H2,1-2H3,(H,16,17)/t9-/m1/s1

AuxInfo 1/1/N:10,11,13,12,1,2,3,4,14,5,6,7,8,9,17,15,16,18,19,20/E:(16,17)/F:10,11,13,12,1,2,3,4,14,5,6,7,8,9,17,16,15,18,19,20/rA:36cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;;;;s9;s12;s8s13;d9;s9;s14;s5s10;s6s11;s7s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;/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;6.2858,.5025,0;5.2858,.5024,0;4.2858,.5024,0;7.7859,-.3635,0;7.7857,1.3686,0;4.2857,1.5024,0;-.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;6.2858,.0025,0;6.2858,1.0025,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,.0024,0;8.2857,1.3686,0;3.8527,1.7523,0;

Duplicates CHEMBL5192779_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192779_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192779_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192779_s0.sdf

Formula	C₁₄H₁₆O₅S
MW	296.34
InChIKey	SUGRQAYGYDCXLH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.8167
PSA	104.23
MR	77.1296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.26802
PM7_Total_Energy_ev	-3588.43913
PM7_Electronic_Energy_ev	-23590.70182
PM7_Dipole_Debye	2.22699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	303.59
PM7_COSMO_Volue_cubic_ang	341.39
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.7608231675898494
OPENEYE_Name	(4~{R})-4-(5,6-dimethoxybenzothiophen-2-yl)-4-hydroxy-butanoic acid
SMILES	c1c2cc(sc2cc(c1OC)OC)C(CCC(=O)O)O
Canonical_SMILES	COc1cc2sc(cc2cc1OC)[C@@H](CCC(=O)O)O
InChI	1/C14H16O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7,9,15H,3-4H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H16O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7,9,15H,3-4H2,1-2H3,(H,16,17)/t9-/m1/s1
AuxInfo	1/1/N:10,11,13,12,1,2,3,4,14,5,6,7,8,9,17,15,16,18,19,20/E:(16,17)/F:10,11,13,12,1,2,3,4,14,5,6,7,8,9,17,16,15,18,19,20/rA:36cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;;;;s9;s12;s8s13;d9;s9;s14;s5s10;s6s11;s7s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;/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;6.2858,.5025,0;5.2858,.5024,0;4.2858,.5024,0;7.7859,-.3635,0;7.7857,1.3686,0;4.2857,1.5024,0;-.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;6.2858,.0025,0;6.2858,1.0025,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,.0024,0;8.2857,1.3686,0;3.8527,1.7523,0;
Duplicates	CHEMBL5192779_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192779_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192779_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192779_s0.sdf