CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106899 (7324)

Formula C₂₀H₁₄O₃S

MW 334.39

InChIKey XZHKFWSUJHGOSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

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 3.97

logP 4.5239

PSA 82.83

MR 94.6155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.25172

PM7_Total_Energy_ev -3708.04223

PM7_Electronic_Energy_ev -27803.8027

PM7_Dipole_Debye 5.85523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 320.21

PM7_COSMO_Volue_cubic_ang 376.17

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 3.460588206372099

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

SMILES c1ccc(cc1)SC2c3cccc(c3C(=O)c4c2cccc4O)O

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2Sc2ccccc2)cccc1O

InChI 1/C20H14O3S/c21-15-10-4-8-13-17(15)19(23)18-14(9-5-11-16(18)22)20(13)24-12-6-2-1-3-7-12/h1-11,20-22H

InChI_3D 1S/C20H14O3S/c21-15-10-4-8-13-17(15)19(23)18-14(9-5-11-16(18)22)20(13)24-12-6-2-1-3-7-12/h1-11,20-22H

AuxInfo 1/0/N:1,2,3,4,5,10,11,6,7,8,9,18,14,15,16,17,12,13,19,20,22,23,21,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s5;s2;d3;;;s6d12;s7d13;d8s12;d9s13;d10s11;s12s13;s14s15;d19;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s22;s23;/rC:2.9743,4.103,0;3.6223,3.3413,0;1.9896,3.9285,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;3.2821,2.3954,0;1.6494,2.9826,0;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;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;1.9555,1.2703,0;3.1435,4.5735,0;4.1142,3.4307,0;1.6673,4.3108,0;-.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;3.606,2.0146,0;1.1571,2.8954,0;2.922,.8902,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL106899

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106899.sdf

Formula	C₂₀H₁₄O₃S
MW	334.39
InChIKey	XZHKFWSUJHGOSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
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	3.97
logP	4.5239
PSA	82.83
MR	94.6155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.25172
PM7_Total_Energy_ev	-3708.04223
PM7_Electronic_Energy_ev	-27803.8027
PM7_Dipole_Debye	5.85523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	320.21
PM7_COSMO_Volue_cubic_ang	376.17
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	3.460588206372099
OPENEYE_Name	1,8-dihydroxy-10-phenylsulfanyl-10~{H}-anthracen-9-one
SMILES	c1ccc(cc1)SC2c3cccc(c3C(=O)c4c2cccc4O)O
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2Sc2ccccc2)cccc1O
InChI	1/C20H14O3S/c21-15-10-4-8-13-17(15)19(23)18-14(9-5-11-16(18)22)20(13)24-12-6-2-1-3-7-12/h1-11,20-22H
InChI_3D	1S/C20H14O3S/c21-15-10-4-8-13-17(15)19(23)18-14(9-5-11-16(18)22)20(13)24-12-6-2-1-3-7-12/h1-11,20-22H
AuxInfo	1/0/N:1,2,3,4,5,10,11,6,7,8,9,18,14,15,16,17,12,13,19,20,22,23,21,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s5;s2;d3;;;s6d12;s7d13;d8s12;d9s13;d10s11;s12s13;s14s15;d19;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s22;s23;/rC:2.9743,4.103,0;3.6223,3.3413,0;1.9896,3.9285,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;3.2821,2.3954,0;1.6494,2.9826,0;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;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;1.9555,1.2703,0;3.1435,4.5735,0;4.1142,3.4307,0;1.6673,4.3108,0;-.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;3.606,2.0146,0;1.1571,2.8954,0;2.922,.8902,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL106899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106899.sdf