CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112056 (13181)

Formula C₂₈H₂₀O₂S₂

MW 452.58

InChIKey COPUZQNXIHMMEQ-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 6

Unbranched_Chain 2

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 7.28

logP 7.0466

PSA 84.74

MR 132.165

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.73969

PM7_Total_Energy_ev -4652.02339

PM7_Electronic_Energy_ev -39562.2578

PM7_Dipole_Debye 0.88347

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 447.43

PM7_COSMO_Volue_cubic_ang 525.88

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 6.915

PM7_Global_Hardness_ev 3.4575

PM7_Global_Softness_ev 0.28922631959508316

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.864375

PM7_Electrophilicity_ev 3.824339298626175

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

SMILES c1ccc(cc1)CSc2cccc3c2C(=O)c4cccc(c4C3=O)SCc5ccccc5

Canonical_SMILES O=C1c2cccc(c2C(=O)c2c1c(SCc1ccccc1)ccc2)SCc1ccccc1

InChI 1/C28H20O2S2/c29-27-22-14-8-16-24(32-18-20-11-5-2-6-12-20)26(22)28(30)21-13-7-15-23(25(21)27)31-17-19-9-3-1-4-10-19/h1-16H,17-18H2

InChI_3D 1S/C28H20O2S2/c29-27-22-14-8-16-24(32-18-20-11-5-2-6-12-20)26(22)28(30)21-13-7-15-23(25(21)27)31-17-19-9-3-1-4-10-19/h1-16H,17-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,27,28,21,22,17,18,23,24,19,20,25,26,29,30,31,32/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;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d17;d18;d11s12;d13s14;d15s19;d16s20;s18s19;s17s20;s21;s22;d25;d26;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;/rC:-2.6062,-3.5019,0;7.8094,4.5261,0;-1.7417,-4.0047,0;-2.6088,-2.5019,0;6.9439,5.0271,0;7.814,3.5261,0;0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-.8711,-3.5024,0;-1.7381,-1.9995,0;6.0743,4.523,0;6.9444,3.022,0;;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;.8679,-.4978,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;5.2049,3.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;4.3398,2.5149,0;-3.0393,-3.7517,0;8.242,4.7769,0;-1.7426,-4.5047,0;-3.0421,-2.2523,0;6.9438,5.5271,0;8.2478,3.2775,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4389,-3.7538,0;-1.7394,-1.4995,0;5.6416,4.7736,0;6.9467,2.522,0;-.4327,-.2506,0;5.6486,1.2581,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;

Duplicates CHEMBL112056

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112056.sdf

Formula	C₂₈H₂₀O₂S₂
MW	452.58
InChIKey	COPUZQNXIHMMEQ-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	6
Unbranched_Chain	2
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	7.28
logP	7.0466
PSA	84.74
MR	132.165
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.73969
PM7_Total_Energy_ev	-4652.02339
PM7_Electronic_Energy_ev	-39562.2578
PM7_Dipole_Debye	0.88347
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	447.43
PM7_COSMO_Volue_cubic_ang	525.88
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	6.915
PM7_Global_Hardness_ev	3.4575
PM7_Global_Softness_ev	0.28922631959508316
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.864375
PM7_Electrophilicity_ev	3.824339298626175
OPENEYE_Name	1,5-bis(benzylsulfanyl)anthracene-9,10-dione
SMILES	c1ccc(cc1)CSc2cccc3c2C(=O)c4cccc(c4C3=O)SCc5ccccc5
Canonical_SMILES	O=C1c2cccc(c2C(=O)c2c1c(SCc1ccccc1)ccc2)SCc1ccccc1
InChI	1/C28H20O2S2/c29-27-22-14-8-16-24(32-18-20-11-5-2-6-12-20)26(22)28(30)21-13-7-15-23(25(21)27)31-17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChI_3D	1S/C28H20O2S2/c29-27-22-14-8-16-24(32-18-20-11-5-2-6-12-20)26(22)28(30)21-13-7-15-23(25(21)27)31-17-19-9-3-1-4-10-19/h1-16H,17-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,27,28,21,22,17,18,23,24,19,20,25,26,29,30,31,32/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;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d17;d18;d11s12;d13s14;d15s19;d16s20;s18s19;s17s20;s21;s22;d25;d26;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;/rC:-2.6062,-3.5019,0;7.8094,4.5261,0;-1.7417,-4.0047,0;-2.6088,-2.5019,0;6.9439,5.0271,0;7.814,3.5261,0;0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-.8711,-3.5024,0;-1.7381,-1.9995,0;6.0743,4.523,0;6.9444,3.022,0;;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;.8679,-.4978,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;5.2049,3.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;4.3398,2.5149,0;-3.0393,-3.7517,0;8.242,4.7769,0;-1.7426,-4.5047,0;-3.0421,-2.2523,0;6.9438,5.5271,0;8.2478,3.2775,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4389,-3.7538,0;-1.7394,-1.4995,0;5.6416,4.7736,0;6.9467,2.522,0;-.4327,-.2506,0;5.6486,1.2581,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;
Duplicates	CHEMBL112056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112056.sdf