CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104489_s0 (4670)

Formula C₁₇H₁₄O₅S

MW 330.35

InChIKey AZILVXWVABGTDD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.9379

PSA 120.13

MR 87.1573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.13627

PM7_Total_Energy_ev -3930.97045

PM7_Electronic_Energy_ev -28304.56112

PM7_Dipole_Debye 5.61903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 309.07

PM7_COSMO_Volue_cubic_ang 356.21

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.5056775176395125

OPENEYE_Name (2~{R})-2-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]propanoic acid

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SC(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](SC1c2cccc(c2C(=O)c2c1cccc2O)O)C

InChI 1/C17H14O5S/c1-8(17(21)22)23-16-9-4-2-6-11(18)13(9)15(20)14-10(16)5-3-7-12(14)19/h2-8,16,18-19H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H14O5S/c1-8(17(21)22)23-16-9-4-2-6-11(18)13(9)15(20)14-10(16)5-3-7-12(14)19/h2-8,16,18-19H,1H3,(H,21,22)/t8-/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,17,9,10,11,12,7,8,13,15,14,20,21,18,19,22,23/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(18,19)(21,22)/F:16,1,2,3,4,5,6,17,9,10,11,12,7,8,13,15,14,20,21,18,22,19,23/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(18,19)/rA:37cCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14s16;d13;d14;s11;s12;s14;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s20;s21;s22;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;.1798,3.3702,0;2.6012,.5067,0;1.5891,3.2523,0;.8255,2.6066,0;2.6028,-2.5045,0;-.8043,3.1927,0;.8676,-2.5034,0;4.3412,-2.5069,0;.5182,4.3111,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;1.912,2.8705,0;1.2662,3.6341,0;1.9709,3.5751,0;.4437,2.2837,0;1.3005,-2.7535,0;4.7739,-2.7573,0;.1954,4.6929,0;

Duplicates CHEMBL104489_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104489_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104489_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104489_s0.sdf

Formula	C₁₇H₁₄O₅S
MW	330.35
InChIKey	AZILVXWVABGTDD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.9379
PSA	120.13
MR	87.1573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.13627
PM7_Total_Energy_ev	-3930.97045
PM7_Electronic_Energy_ev	-28304.56112
PM7_Dipole_Debye	5.61903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	309.07
PM7_COSMO_Volue_cubic_ang	356.21
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.5056775176395125
OPENEYE_Name	(2~{R})-2-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]propanoic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](SC1c2cccc(c2C(=O)c2c1cccc2O)O)C
InChI	1/C17H14O5S/c1-8(17(21)22)23-16-9-4-2-6-11(18)13(9)15(20)14-10(16)5-3-7-12(14)19/h2-8,16,18-19H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H14O5S/c1-8(17(21)22)23-16-9-4-2-6-11(18)13(9)15(20)14-10(16)5-3-7-12(14)19/h2-8,16,18-19H,1H3,(H,21,22)/t8-/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,17,9,10,11,12,7,8,13,15,14,20,21,18,19,22,23/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(18,19)(21,22)/F:16,1,2,3,4,5,6,17,9,10,11,12,7,8,13,15,14,20,21,18,22,19,23/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(18,19)/rA:37cCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14s16;d13;d14;s11;s12;s14;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s20;s21;s22;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;.1798,3.3702,0;2.6012,.5067,0;1.5891,3.2523,0;.8255,2.6066,0;2.6028,-2.5045,0;-.8043,3.1927,0;.8676,-2.5034,0;4.3412,-2.5069,0;.5182,4.3111,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;1.912,2.8705,0;1.2662,3.6341,0;1.9709,3.5751,0;.4437,2.2837,0;1.3005,-2.7535,0;4.7739,-2.7573,0;.1954,4.6929,0;
Duplicates	CHEMBL104489_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104489_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104489_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104489_s0.sdf