CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112230 (13392)

Formula C₂₆H₃₂O₄S₂

MW 472.66

InChIKey YLNVSCLIKOKDBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 5.7516

PSA 125.2

MR 133.585

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.02199

PM7_Total_Energy_ev -5160.41629

PM7_Electronic_Energy_ev -43372.78602

PM7_Dipole_Debye 1.82111

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 513

PM7_COSMO_Volue_cubic_ang 575.7

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 3.761968033732161

OPENEYE_Name 1,5-bis(6-hydroxyhexylsulfanyl)anthracene-9,10-dione

SMILES c1cc2c(c(c1)SCCCCCCO)C(=O)c3cccc(c3C2=O)SCCCCCCO

Canonical_SMILES OCCCCCCSc1cccc2c1C(=O)c1c(C2=O)c(SCCCCCCO)ccc1

InChI 1/C26H32O4S2/c27-15-5-1-3-7-17-31-21-13-9-11-19-23(21)25(29)20-12-10-14-22(24(20)26(19)30)32-18-8-4-2-6-16-28/h9-14,27-28H,1-8,15-18H2

InChI_3D 1S/C26H32O4S2/c27-15-5-1-3-7-17-31-21-13-9-11-19-23(21)25(29)20-12-10-14-22(24(20)26(19)30)32-18-8-4-2-6-16-28/h9-14,27-28H,1-8,15-18H2

AuxInfo 1/0/N:15,16,17,18,19,20,21,22,1,2,3,4,5,6,23,24,25,26,7,8,11,12,9,10,14,13,29,30,28,27,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;;;s15;s16;s15;s16;s17;s18;s19;s20;s21;s22;d13;d14;s23;s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-2.5972,-3.4967,0;7.8004,4.5209,0;-1.731,-2.997,0;6.9352,4.0194,0;-3.4634,-3.9964,0;8.6656,5.0224,0;-.8648,-2.4972,0;6.0701,3.5179,0;-4.3295,-4.4961,0;9.5307,5.5239,0;.0014,-1.9975,0;5.2049,3.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;-5.1957,-4.9958,0;10.3959,6.0254,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;-2.847,-3.0636,0;-2.3473,-3.9298,0;8.0512,4.0883,0;7.5497,4.9535,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;6.6845,4.452,0;7.186,3.5868,0;-3.7132,-3.5633,0;-3.2135,-4.4295,0;8.9163,4.5898,0;8.4148,5.455,0;-.6149,-2.9303,0;-1.1147,-2.0641,0;5.8193,3.9505,0;6.3208,3.0853,0;-4.5794,-4.063,0;-4.0797,-4.9292,0;9.7815,5.0913,0;9.28,5.9565,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;-5.6287,-4.7457,0;10.8293,5.7761,0;

Duplicates CHEMBL112230

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112230.sdf

Formula	C₂₆H₃₂O₄S₂
MW	472.66
InChIKey	YLNVSCLIKOKDBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	5.7516
PSA	125.2
MR	133.585
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.02199
PM7_Total_Energy_ev	-5160.41629
PM7_Electronic_Energy_ev	-43372.78602
PM7_Dipole_Debye	1.82111
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	513
PM7_COSMO_Volue_cubic_ang	575.7
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	3.761968033732161
OPENEYE_Name	1,5-bis(6-hydroxyhexylsulfanyl)anthracene-9,10-dione
SMILES	c1cc2c(c(c1)SCCCCCCO)C(=O)c3cccc(c3C2=O)SCCCCCCO
Canonical_SMILES	OCCCCCCSc1cccc2c1C(=O)c1c(C2=O)c(SCCCCCCO)ccc1
InChI	1/C26H32O4S2/c27-15-5-1-3-7-17-31-21-13-9-11-19-23(21)25(29)20-12-10-14-22(24(20)26(19)30)32-18-8-4-2-6-16-28/h9-14,27-28H,1-8,15-18H2
InChI_3D	1S/C26H32O4S2/c27-15-5-1-3-7-17-31-21-13-9-11-19-23(21)25(29)20-12-10-14-22(24(20)26(19)30)32-18-8-4-2-6-16-28/h9-14,27-28H,1-8,15-18H2
AuxInfo	1/0/N:15,16,17,18,19,20,21,22,1,2,3,4,5,6,23,24,25,26,7,8,11,12,9,10,14,13,29,30,28,27,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;;;s15;s16;s15;s16;s17;s18;s19;s20;s21;s22;d13;d14;s23;s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-2.5972,-3.4967,0;7.8004,4.5209,0;-1.731,-2.997,0;6.9352,4.0194,0;-3.4634,-3.9964,0;8.6656,5.0224,0;-.8648,-2.4972,0;6.0701,3.5179,0;-4.3295,-4.4961,0;9.5307,5.5239,0;.0014,-1.9975,0;5.2049,3.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;-5.1957,-4.9958,0;10.3959,6.0254,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;-2.847,-3.0636,0;-2.3473,-3.9298,0;8.0512,4.0883,0;7.5497,4.9535,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;6.6845,4.452,0;7.186,3.5868,0;-3.7132,-3.5633,0;-3.2135,-4.4295,0;8.9163,4.5898,0;8.4148,5.455,0;-.6149,-2.9303,0;-1.1147,-2.0641,0;5.8193,3.9505,0;6.3208,3.0853,0;-4.5794,-4.063,0;-4.0797,-4.9292,0;9.7815,5.0913,0;9.28,5.9565,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;-5.6287,-4.7457,0;10.8293,5.7761,0;
Duplicates	CHEMBL112230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112230.sdf