CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112272 (13440)

Formula C₂₈H₂₀O₂S₂

MW 452.58

InChIKey COERIAURPYSSGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.75

logP 7.3812

PSA 84.74

MR 130.811

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.80445

PM7_Total_Energy_ev -4652.49585

PM7_Electronic_Energy_ev -40060.90141

PM7_Dipole_Debye 2.62176

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 446.46

PM7_COSMO_Volue_cubic_ang 523.01

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 3.601816676246587

OPENEYE_Name 1,5-bis(p-tolylsulfanyl)anthracene-9,10-dione

SMILES c1cc2c(c(c1)Sc3ccc(cc3)C)C(=O)c4cccc(c4C2=O)Sc5ccc(cc5)C

Canonical_SMILES O=C1c2cccc(c2C(=O)c2c1c(ccc2)Sc1ccc(cc1)C)Sc1ccc(cc1)C

InChI 1/C28H20O2S2/c1-17-9-13-19(14-10-17)31-23-7-3-5-21-25(23)27(29)22-6-4-8-24(26(22)28(21)30)32-20-15-11-18(2)12-16-20/h3-16H,1-2H3

InChI_3D 1S/C28H20O2S2/c1-17-9-13-19(14-10-17)31-23-7-3-5-21-25(23)27(29)22-6-4-8-24(26(22)28(21)30)32-20-15-11-18(2)12-16-20/h3-16H,1-2H3

AuxInfo 1/0/N:27,28,1,2,3,4,9,10,5,6,7,8,11,12,13,14,19,20,21,22,15,16,23,24,17,18,26,25,30,29,31,32/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:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;d5;s6;d7;s8;s3;s4;d15;d16;s5d6;s7d8;s11d12;s13d14;d9s17;d10s18;s15s18;s16s17;s19;s20;d25;d26;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-2.3922,-2.3769,0;-1.5252,-3.8798,0;7.5977,3.4007,0;6.7276,4.9018,0;;5.2154,1.0084,0;-1.5215,-1.8746,0;-.6545,-3.3774,0;6.7281,2.8966,0;5.858,4.3977,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-2.3896,-3.3769,0;7.5931,4.4007,0;-.6483,-2.3723,0;5.8538,3.3925,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-3.2558,-3.8767,0;8.4583,4.9022,0;2.5985,2.5123,0;2.6028,-1.4989,0;.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;-2.8255,-2.1274,0;-1.5261,-4.3798,0;8.0316,3.1521,0;6.7275,5.4018,0;-.4327,-.2506,0;5.6486,1.2581,0;-1.5228,-1.3746,0;-.2223,-3.6289,0;6.7304,2.3966,0;5.4253,4.6482,0;-3.006,-4.3098,0;-3.5057,-3.4436,0;-3.6889,-4.1265,0;8.2075,5.3348,0;8.709,4.4696,0;8.8909,5.153,0;

Duplicates CHEMBL112272

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112272.sdf

Formula	C₂₈H₂₀O₂S₂
MW	452.58
InChIKey	COERIAURPYSSGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.75
logP	7.3812
PSA	84.74
MR	130.811
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.80445
PM7_Total_Energy_ev	-4652.49585
PM7_Electronic_Energy_ev	-40060.90141
PM7_Dipole_Debye	2.62176
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	446.46
PM7_COSMO_Volue_cubic_ang	523.01
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	3.601816676246587
OPENEYE_Name	1,5-bis(p-tolylsulfanyl)anthracene-9,10-dione
SMILES	c1cc2c(c(c1)Sc3ccc(cc3)C)C(=O)c4cccc(c4C2=O)Sc5ccc(cc5)C
Canonical_SMILES	O=C1c2cccc(c2C(=O)c2c1c(ccc2)Sc1ccc(cc1)C)Sc1ccc(cc1)C
InChI	1/C28H20O2S2/c1-17-9-13-19(14-10-17)31-23-7-3-5-21-25(23)27(29)22-6-4-8-24(26(22)28(21)30)32-20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChI_3D	1S/C28H20O2S2/c1-17-9-13-19(14-10-17)31-23-7-3-5-21-25(23)27(29)22-6-4-8-24(26(22)28(21)30)32-20-15-11-18(2)12-16-20/h3-16H,1-2H3
AuxInfo	1/0/N:27,28,1,2,3,4,9,10,5,6,7,8,11,12,13,14,19,20,21,22,15,16,23,24,17,18,26,25,30,29,31,32/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:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;d5;s6;d7;s8;s3;s4;d15;d16;s5d6;s7d8;s11d12;s13d14;d9s17;d10s18;s15s18;s16s17;s19;s20;d25;d26;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-2.3922,-2.3769,0;-1.5252,-3.8798,0;7.5977,3.4007,0;6.7276,4.9018,0;;5.2154,1.0084,0;-1.5215,-1.8746,0;-.6545,-3.3774,0;6.7281,2.8966,0;5.858,4.3977,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-2.3896,-3.3769,0;7.5931,4.4007,0;-.6483,-2.3723,0;5.8538,3.3925,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-3.2558,-3.8767,0;8.4583,4.9022,0;2.5985,2.5123,0;2.6028,-1.4989,0;.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;-2.8255,-2.1274,0;-1.5261,-4.3798,0;8.0316,3.1521,0;6.7275,5.4018,0;-.4327,-.2506,0;5.6486,1.2581,0;-1.5228,-1.3746,0;-.2223,-3.6289,0;6.7304,2.3966,0;5.4253,4.6482,0;-3.006,-4.3098,0;-3.5057,-3.4436,0;-3.6889,-4.1265,0;8.2075,5.3348,0;8.709,4.4696,0;8.8909,5.153,0;
Duplicates	CHEMBL112272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112272.sdf