CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112009 (13127)

Formula C₃₀H₂₄O₄S₂

MW 512.64

InChIKey DLKMIRQESWFPOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.99

logP 7.0638

PSA 103.2

MR 145.149

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.69055

PM7_Total_Energy_ev -5541.85214

PM7_Electronic_Energy_ev -48149.04843

PM7_Dipole_Debye 0.89348

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 506.01

PM7_COSMO_Volue_cubic_ang 590.76

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 3.7600537451008855

OPENEYE_Name 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione

SMILES c1cc2c(c(c1)SCc3ccc(cc3)OC)C(=O)c4cccc(c4C2=O)SCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CSc1cccc2c1C(=O)c1c(C2=O)c(SCc2ccc(cc2)OC)ccc1

InChI 1/C30H24O4S2/c1-33-21-13-9-19(10-14-21)17-35-25-7-3-5-23-27(25)29(31)24-6-4-8-26(28(24)30(23)32)36-18-20-11-15-22(34-2)16-12-20/h3-16H,17-18H2,1-2H3

InChI_3D 1S/C30H24O4S2/c1-33-21-13-9-19(10-14-21)17-35-25-7-3-5-23-27(25)29(31)24-6-4-8-26(28(24)30(23)32)36-18-20-11-15-22(34-2)16-12-20/h3-16H,17-18H2,1-2H3

AuxInfo 1/0/N:27,28,1,2,3,4,13,14,5,6,7,8,9,10,11,12,29,30,19,20,21,22,15,16,23,24,17,18,26,25,32,31,33,34,35,36/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)(33,34)(35,36)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;d15;d16;s5d6;s7d8;s9d10;s11d12;d13s17;d14s18;s15s18;s16s17;;;s19;s20;d25;d26;s21s27;s22s28;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-.8622,-3.4973,0;-1.7292,-1.9944,0;6.9356,3.0169,0;6.0655,4.5179,0;-1.7329,-3.9996,0;-2.5999,-2.4968,0;7.8052,3.521,0;6.9351,5.022,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-.8648,-2.4972,0;6.0701,3.5179,0;-2.6062,-3.5019,0;7.8094,4.5261,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-3.4727,-5.0016,0;9.5415,4.5291,0;.0014,-1.9975,0;5.2049,3.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;-3.4724,-4.0016,0;8.6746,5.0276,0;.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;-.4289,-3.7468,0;-1.7283,-1.4944,0;6.9357,2.5169,0;5.6317,4.7665,0;-1.7316,-4.4996,0;-3.0321,-2.2453,0;8.2379,3.2704,0;6.9328,5.522,0;-.4327,-.2506,0;5.6486,1.2581,0;-2.9727,-5.0018,0;-3.9727,-5.0014,0;-3.4729,-5.5016,0;9.2922,4.0957,0;9.7907,4.9625,0;9.9749,4.2798,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;

Duplicates CHEMBL112009

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112009.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112009.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112009.sdf

Formula	C₃₀H₂₄O₄S₂
MW	512.64
InChIKey	DLKMIRQESWFPOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.99
logP	7.0638
PSA	103.2
MR	145.149
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.69055
PM7_Total_Energy_ev	-5541.85214
PM7_Electronic_Energy_ev	-48149.04843
PM7_Dipole_Debye	0.89348
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	506.01
PM7_COSMO_Volue_cubic_ang	590.76
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	3.7600537451008855
OPENEYE_Name	1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione
SMILES	c1cc2c(c(c1)SCc3ccc(cc3)OC)C(=O)c4cccc(c4C2=O)SCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CSc1cccc2c1C(=O)c1c(C2=O)c(SCc2ccc(cc2)OC)ccc1
InChI	1/C30H24O4S2/c1-33-21-13-9-19(10-14-21)17-35-25-7-3-5-23-27(25)29(31)24-6-4-8-26(28(24)30(23)32)36-18-20-11-15-22(34-2)16-12-20/h3-16H,17-18H2,1-2H3
InChI_3D	1S/C30H24O4S2/c1-33-21-13-9-19(10-14-21)17-35-25-7-3-5-23-27(25)29(31)24-6-4-8-26(28(24)30(23)32)36-18-20-11-15-22(34-2)16-12-20/h3-16H,17-18H2,1-2H3
AuxInfo	1/0/N:27,28,1,2,3,4,13,14,5,6,7,8,9,10,11,12,29,30,19,20,21,22,15,16,23,24,17,18,26,25,32,31,33,34,35,36/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)(33,34)(35,36)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;d15;d16;s5d6;s7d8;s9d10;s11d12;d13s17;d14s18;s15s18;s16s17;;;s19;s20;d25;d26;s21s27;s22s28;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-.8622,-3.4973,0;-1.7292,-1.9944,0;6.9356,3.0169,0;6.0655,4.5179,0;-1.7329,-3.9996,0;-2.5999,-2.4968,0;7.8052,3.521,0;6.9351,5.022,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-.8648,-2.4972,0;6.0701,3.5179,0;-2.6062,-3.5019,0;7.8094,4.5261,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-3.4727,-5.0016,0;9.5415,4.5291,0;.0014,-1.9975,0;5.2049,3.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;-3.4724,-4.0016,0;8.6746,5.0276,0;.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;-.4289,-3.7468,0;-1.7283,-1.4944,0;6.9357,2.5169,0;5.6317,4.7665,0;-1.7316,-4.4996,0;-3.0321,-2.2453,0;8.2379,3.2704,0;6.9328,5.522,0;-.4327,-.2506,0;5.6486,1.2581,0;-2.9727,-5.0018,0;-3.9727,-5.0014,0;-3.4729,-5.5016,0;9.2922,4.0957,0;9.7907,4.9625,0;9.9749,4.2798,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;
Duplicates	CHEMBL112009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112009.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112009.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112009.sdf