CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106695 (7087)

Formula C₂₀H₁₄O₄S

MW 350.39

InChIKey MPUJRKQDDPBUEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.2295

PSA 103.06

MR 96.6385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.68636

PM7_Total_Energy_ev -4003.36078

PM7_Electronic_Energy_ev -30375.49629

PM7_Dipole_Debye 6.9438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 324.33

PM7_COSMO_Volue_cubic_ang 388.17

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.321876654314452

OPENEYE_Name 1,8-dihydroxy-10-(2-hydroxyphenyl)sulfanyl-10~{H}-anthracen-9-one

SMILES c1ccc(c(c1)O)SC2c3cccc(c3C(=O)c4c2cccc4O)O

Canonical_SMILES Oc1ccccc1SC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C20H14O4S/c21-13-7-1-2-10-16(13)25-20-11-5-3-8-14(22)17(11)19(24)18-12(20)6-4-9-15(18)23/h1-10,20-23H

InChI_3D 1S/C20H14O4S/c21-13-7-1-2-10-16(13)25-20-11-5-3-8-14(22)17(11)19(24)18-12(20)6-4-9-15(18)23/h1-10,20-23H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,17,15,16,18,11,12,19,20,24,22,23,21,25/E:(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s3;s4;s2;;;s5d11;s6d12;d8s11;d9s12;d7;d10s17;s11s12;s13s14;d19;s15;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s23;s24;/rC:2.9743,4.103,0;3.6223,3.3413,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;1.9896,3.9285,0;0,-1.0056,0;5.2158,-1.0053,0;3.2821,2.3954,0;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;1.6494,2.9826,0;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;.6648,2.8081,0;1.9555,1.2703,0;3.1435,4.5735,0;4.1142,3.4307,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;1.6673,4.3108,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.606,2.0146,0;2.922,.8902,0;1.3005,-2.7535,0;4.7739,-2.7573,0;.4942,2.3381,0;

Duplicates CHEMBL106695

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106695.sdf

Formula	C₂₀H₁₄O₄S
MW	350.39
InChIKey	MPUJRKQDDPBUEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.2295
PSA	103.06
MR	96.6385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.68636
PM7_Total_Energy_ev	-4003.36078
PM7_Electronic_Energy_ev	-30375.49629
PM7_Dipole_Debye	6.9438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	324.33
PM7_COSMO_Volue_cubic_ang	388.17
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.321876654314452
OPENEYE_Name	1,8-dihydroxy-10-(2-hydroxyphenyl)sulfanyl-10~{H}-anthracen-9-one
SMILES	c1ccc(c(c1)O)SC2c3cccc(c3C(=O)c4c2cccc4O)O
Canonical_SMILES	Oc1ccccc1SC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C20H14O4S/c21-13-7-1-2-10-16(13)25-20-11-5-3-8-14(22)17(11)19(24)18-12(20)6-4-9-15(18)23/h1-10,20-23H
InChI_3D	1S/C20H14O4S/c21-13-7-1-2-10-16(13)25-20-11-5-3-8-14(22)17(11)19(24)18-12(20)6-4-9-15(18)23/h1-10,20-23H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,17,15,16,18,11,12,19,20,24,22,23,21,25/E:(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s3;s4;s2;;;s5d11;s6d12;d8s11;d9s12;d7;d10s17;s11s12;s13s14;d19;s15;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s23;s24;/rC:2.9743,4.103,0;3.6223,3.3413,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;1.9896,3.9285,0;0,-1.0056,0;5.2158,-1.0053,0;3.2821,2.3954,0;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;1.6494,2.9826,0;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;.6648,2.8081,0;1.9555,1.2703,0;3.1435,4.5735,0;4.1142,3.4307,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;1.6673,4.3108,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.606,2.0146,0;2.922,.8902,0;1.3005,-2.7535,0;4.7739,-2.7573,0;.4942,2.3381,0;
Duplicates	CHEMBL106695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106695.sdf