CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104546 (4727)

Formula C₁₆H₁₄O₃S

MW 286.34

InChIKey CLIUGFVSWUEMDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.4847

PSA 82.83

MR 80.5785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.86865

PM7_Total_Energy_ev -3217.22493

PM7_Electronic_Energy_ev -22686.12108

PM7_Dipole_Debye 3.13691

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 278.97

PM7_COSMO_Volue_cubic_ang 321.67

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 3.425820975835204

OPENEYE_Name 10-ethylsulfanyl-1,8-dihydroxy-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCC

Canonical_SMILES CCSC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C16H14O3S/c1-2-20-16-9-5-3-7-11(17)13(9)15(19)14-10(16)6-4-8-12(14)18/h3-8,16-18H,2H2,1H3

InChI_3D 1S/C16H14O3S/c1-2-20-16-9-5-3-7-11(17)13(9)15(19)14-10(16)6-4-8-12(14)18/h3-8,16-18H,2H2,1H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,9,10,11,12,7,8,13,14,18,19,17,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/rA:34nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;s9s10;;s15;d13;s11;s12;s14s16;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s18;s19;/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;2.6012,.5067,0;.1798,3.3702,0;.8255,2.6066,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;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;-.202,3.0473,0;.5616,3.693,0;-.143,3.7519,0;1.2073,2.9294,0;.4437,2.2837,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL104546

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104546.sdf

Formula	C₁₆H₁₄O₃S
MW	286.34
InChIKey	CLIUGFVSWUEMDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.4847
PSA	82.83
MR	80.5785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.86865
PM7_Total_Energy_ev	-3217.22493
PM7_Electronic_Energy_ev	-22686.12108
PM7_Dipole_Debye	3.13691
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	278.97
PM7_COSMO_Volue_cubic_ang	321.67
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	3.425820975835204
OPENEYE_Name	10-ethylsulfanyl-1,8-dihydroxy-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCC
Canonical_SMILES	CCSC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C16H14O3S/c1-2-20-16-9-5-3-7-11(17)13(9)15(19)14-10(16)6-4-8-12(14)18/h3-8,16-18H,2H2,1H3
InChI_3D	1S/C16H14O3S/c1-2-20-16-9-5-3-7-11(17)13(9)15(19)14-10(16)6-4-8-12(14)18/h3-8,16-18H,2H2,1H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,9,10,11,12,7,8,13,14,18,19,17,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/rA:34nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;s9s10;;s15;d13;s11;s12;s14s16;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s18;s19;/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;2.6012,.5067,0;.1798,3.3702,0;.8255,2.6066,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;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;-.202,3.0473,0;.5616,3.693,0;-.143,3.7519,0;1.2073,2.9294,0;.4437,2.2837,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL104546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104546.sdf