CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187509 (2529432)

Formula C₁₃H₁₂O₅S₂

MW 312.35

InChIKey WRJYSJXCAFCSPC-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.8765

PSA 126.37

MR 79.1733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.00952

PM7_Total_Energy_ev -3587.9396

PM7_Electronic_Energy_ev -21914.76216

PM7_Dipole_Debye 2.90646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 309.46

PM7_COSMO_Volue_cubic_ang 334.27

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 3.6855822625698322

OPENEYE_Name 2-(5,6-dimethoxybenzothiophene-2-carbonyl)sulfanylacetic acid

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

Canonical_SMILES COc1cc2sc(cc2cc1OC)C(=O)SCC(=O)O

InChI 1/C13H12O5S2/c1-17-8-3-7-4-11(13(16)19-6-12(14)15)20-10(7)5-9(8)18-2/h3-5H,6H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H12O5S2/c1-17-8-3-7-4-11(13(16)19-6-12(14)15)20-10(7)5-9(8)18-2/h3-5H,6H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:11,12,1,2,3,13,4,5,6,7,8,10,9,15,16,14,17,18,20,19/E:(14,15)/F:11,12,1,2,3,13,4,5,6,7,8,10,9,16,15,14,17,18,20,19/rA:32nCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;s10;d9;d10;s10;s5s11;s6s12;s7s8;s9s13;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;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;4.2858,.5024,0;6.7857,1.3685,0;-1.732,-.0025,0;-.8705,2.5032,0;5.7857,1.3685,0;4.7859,-.3636,0;7.2858,.5025,0;7.2857,2.2346,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;4.7857,1.3684,0;.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;5.7858,.8685,0;5.7857,1.8685,0;7.7857,2.2346,0;

Duplicates CHEMBL5187509

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187509.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187509.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187509.sdf

Formula	C₁₃H₁₂O₅S₂
MW	312.35
InChIKey	WRJYSJXCAFCSPC-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.8765
PSA	126.37
MR	79.1733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.00952
PM7_Total_Energy_ev	-3587.9396
PM7_Electronic_Energy_ev	-21914.76216
PM7_Dipole_Debye	2.90646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	309.46
PM7_COSMO_Volue_cubic_ang	334.27
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	3.6855822625698322
OPENEYE_Name	2-(5,6-dimethoxybenzothiophene-2-carbonyl)sulfanylacetic acid
SMILES	c1c2cc(sc2cc(c1OC)OC)C(=O)SCC(=O)O
Canonical_SMILES	COc1cc2sc(cc2cc1OC)C(=O)SCC(=O)O
InChI	1/C13H12O5S2/c1-17-8-3-7-4-11(13(16)19-6-12(14)15)20-10(7)5-9(8)18-2/h3-5H,6H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H12O5S2/c1-17-8-3-7-4-11(13(16)19-6-12(14)15)20-10(7)5-9(8)18-2/h3-5H,6H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:11,12,1,2,3,13,4,5,6,7,8,10,9,15,16,14,17,18,20,19/E:(14,15)/F:11,12,1,2,3,13,4,5,6,7,8,10,9,16,15,14,17,18,20,19/rA:32nCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;s10;d9;d10;s10;s5s11;s6s12;s7s8;s9s13;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;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;4.2858,.5024,0;6.7857,1.3685,0;-1.732,-.0025,0;-.8705,2.5032,0;5.7857,1.3685,0;4.7859,-.3636,0;7.2858,.5025,0;7.2857,2.2346,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;4.7857,1.3684,0;.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;5.7858,.8685,0;5.7857,1.8685,0;7.7857,2.2346,0;
Duplicates	CHEMBL5187509
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187509.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187509.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187509.sdf