CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106990 (7422)

Formula C₂₃H₂₀O₃S

MW 376.47

InChIKey DGUPEDMUTXBHMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

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 4.61

logP 5.0976

PSA 82.83

MR 109.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.04001

PM7_Total_Energy_ev -4157.80733

PM7_Electronic_Energy_ev -36470.27045

PM7_Dipole_Debye 3.11567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 330.39

PM7_COSMO_Volue_cubic_ang 452.26

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.3288302404600105

OPENEYE_Name 1,8-dihydroxy-10-(3-phenylpropylsulfanyl)-10~{H}-anthracen-9-one

SMILES c1ccc(cc1)CCCSC2c3cccc(c3C(=O)c4c2cccc4O)O

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2SCCCc2ccccc2)cccc1O

InChI 1/C23H20O3S/c24-18-12-4-10-16-20(18)22(26)21-17(11-5-13-19(21)25)23(16)27-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13,23-25H,6,9,14H2

InChI_3D 1S/C23H20O3S/c24-18-12-4-10-16-20(18)22(26)21-17(11-5-13-19(21)25)23(16)27-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13,23-25H,6,9,14H2

AuxInfo 1/0/N:1,2,3,4,5,22,8,9,21,6,7,10,11,23,16,14,15,17,18,12,13,19,20,25,26,24,27/E:(2,3)(4,5)(7,8)(10,11)(12,13)(16,17)(18,19)(20,21)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;;;s6d12;s7d13;d8s9;d10s12;d11s13;s12s13;s14s15;s16;s21;s22;d19;s17;s18;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:7.5804,6.4591,0;7.9266,5.5209,0;6.5958,6.6341,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;7.2816,4.7499,0;5.9508,5.8631,0;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;6.2905,4.9171,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;5.6489,4.1501,0;5.0073,3.3831,0;4.3656,2.616,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.724,1.849,0;7.9012,6.8426,0;8.4192,5.4356,0;6.4247,7.104,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;7.4547,4.2808,0;5.4586,5.9506,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.2783,.8885,0;6.0324,3.8293,0;5.2654,4.4709,0;5.3908,3.0622,0;4.6237,3.7039,0;4.7492,2.2952,0;3.9821,2.9368,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL106990

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106990.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106990.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106990.sdf

Formula	C₂₃H₂₀O₃S
MW	376.47
InChIKey	DGUPEDMUTXBHMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
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	4.61
logP	5.0976
PSA	82.83
MR	109.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.04001
PM7_Total_Energy_ev	-4157.80733
PM7_Electronic_Energy_ev	-36470.27045
PM7_Dipole_Debye	3.11567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	330.39
PM7_COSMO_Volue_cubic_ang	452.26
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.3288302404600105
OPENEYE_Name	1,8-dihydroxy-10-(3-phenylpropylsulfanyl)-10~{H}-anthracen-9-one
SMILES	c1ccc(cc1)CCCSC2c3cccc(c3C(=O)c4c2cccc4O)O
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2SCCCc2ccccc2)cccc1O
InChI	1/C23H20O3S/c24-18-12-4-10-16-20(18)22(26)21-17(11-5-13-19(21)25)23(16)27-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13,23-25H,6,9,14H2
InChI_3D	1S/C23H20O3S/c24-18-12-4-10-16-20(18)22(26)21-17(11-5-13-19(21)25)23(16)27-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13,23-25H,6,9,14H2
AuxInfo	1/0/N:1,2,3,4,5,22,8,9,21,6,7,10,11,23,16,14,15,17,18,12,13,19,20,25,26,24,27/E:(2,3)(4,5)(7,8)(10,11)(12,13)(16,17)(18,19)(20,21)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;;;s6d12;s7d13;d8s9;d10s12;d11s13;s12s13;s14s15;s16;s21;s22;d19;s17;s18;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:7.5804,6.4591,0;7.9266,5.5209,0;6.5958,6.6341,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;7.2816,4.7499,0;5.9508,5.8631,0;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;6.2905,4.9171,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;5.6489,4.1501,0;5.0073,3.3831,0;4.3656,2.616,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.724,1.849,0;7.9012,6.8426,0;8.4192,5.4356,0;6.4247,7.104,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;7.4547,4.2808,0;5.4586,5.9506,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.2783,.8885,0;6.0324,3.8293,0;5.2654,4.4709,0;5.3908,3.0622,0;4.6237,3.7039,0;4.7492,2.2952,0;3.9821,2.9368,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL106990
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106990.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106990.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106990.sdf