CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109820 (10581)

Formula C₃₀H₂₄O₂S₂

MW 480.64

InChIKey GBPNHZYJCPUAJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

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 7.45

logP 7.1316

PSA 84.74

MR 141.779

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.08307

PM7_Total_Energy_ev -4951.83988

PM7_Electronic_Energy_ev -43827.87639

PM7_Dipole_Debye 0.81334

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 488.01

PM7_COSMO_Volue_cubic_ang 573.84

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 6.927

PM7_Global_Hardness_ev 3.4635

PM7_Global_Softness_ev 0.28872527789808

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -0.865875

PM7_Electrophilicity_ev 3.7747772845387613

OPENEYE_Name 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione

SMILES c1ccc(cc1)CCSc2cccc3c2C(=O)c4cccc(c4C3=O)SCCc5ccccc5

Canonical_SMILES O=C1c2cccc(c2C(=O)c2c1c(SCCc1ccccc1)ccc2)SCCc1ccccc1

InChI 1/C30H24O2S2/c31-29-24-14-8-16-26(34-20-18-22-11-5-2-6-12-22)28(24)30(32)23-13-7-15-25(27(23)29)33-19-17-21-9-3-1-4-10-21/h1-16H,17-20H2

InChI_3D 1S/C30H24O2S2/c31-29-24-14-8-16-26(34-20-18-22-11-5-2-6-12-22)28(24)30(32)23-13-7-15-25(27(23)29)33-19-17-21-9-3-1-4-10-21/h1-16H,17-20H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,27,28,29,30,21,22,17,18,23,24,19,20,25,26,31,32,33,34/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;d25;d26;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-3.4724,-4.0016,0;8.6746,5.0276,0;-2.6079,-4.5044,0;-3.4749,-3.0016,0;7.8091,5.5286,0;8.6792,4.0276,0;0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-1.7372,-4.0021,0;-2.6043,-2.4993,0;6.9394,5.0245,0;7.8095,3.5235,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-1.731,-2.997,0;6.9352,4.0194,0;.8679,-.4978,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8648,-2.4972,0;6.0701,3.5179,0;.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;-3.9055,-4.2515,0;9.1071,5.2783,0;-2.6088,-5.0044,0;-3.9082,-2.7521,0;7.809,6.0286,0;9.113,3.779,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.305,-4.2535,0;-2.6056,-1.9993,0;6.5067,5.2751,0;7.8119,3.0235,0;-.4327,-.2506,0;5.6486,1.2581,0;-.6149,-2.9303,0;-1.1147,-2.0641,0;5.8193,3.9505,0;6.3208,3.0853,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;

Duplicates CHEMBL109820

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109820.sdf

Formula	C₃₀H₂₄O₂S₂
MW	480.64
InChIKey	GBPNHZYJCPUAJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
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	7.45
logP	7.1316
PSA	84.74
MR	141.779
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.08307
PM7_Total_Energy_ev	-4951.83988
PM7_Electronic_Energy_ev	-43827.87639
PM7_Dipole_Debye	0.81334
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	488.01
PM7_COSMO_Volue_cubic_ang	573.84
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	6.927
PM7_Global_Hardness_ev	3.4635
PM7_Global_Softness_ev	0.28872527789808
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-0.865875
PM7_Electrophilicity_ev	3.7747772845387613
OPENEYE_Name	1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione
SMILES	c1ccc(cc1)CCSc2cccc3c2C(=O)c4cccc(c4C3=O)SCCc5ccccc5
Canonical_SMILES	O=C1c2cccc(c2C(=O)c2c1c(SCCc1ccccc1)ccc2)SCCc1ccccc1
InChI	1/C30H24O2S2/c31-29-24-14-8-16-26(34-20-18-22-11-5-2-6-12-22)28(24)30(32)23-13-7-15-25(27(23)29)33-19-17-21-9-3-1-4-10-21/h1-16H,17-20H2
InChI_3D	1S/C30H24O2S2/c31-29-24-14-8-16-26(34-20-18-22-11-5-2-6-12-22)28(24)30(32)23-13-7-15-25(27(23)29)33-19-17-21-9-3-1-4-10-21/h1-16H,17-20H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,27,28,29,30,21,22,17,18,23,24,19,20,25,26,31,32,33,34/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;d25;d26;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-3.4724,-4.0016,0;8.6746,5.0276,0;-2.6079,-4.5044,0;-3.4749,-3.0016,0;7.8091,5.5286,0;8.6792,4.0276,0;0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-1.7372,-4.0021,0;-2.6043,-2.4993,0;6.9394,5.0245,0;7.8095,3.5235,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;-1.731,-2.997,0;6.9352,4.0194,0;.8679,-.4978,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8648,-2.4972,0;6.0701,3.5179,0;.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;-3.9055,-4.2515,0;9.1071,5.2783,0;-2.6088,-5.0044,0;-3.9082,-2.7521,0;7.809,6.0286,0;9.113,3.779,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.305,-4.2535,0;-2.6056,-1.9993,0;6.5067,5.2751,0;7.8119,3.0235,0;-.4327,-.2506,0;5.6486,1.2581,0;-.6149,-2.9303,0;-1.1147,-2.0641,0;5.8193,3.9505,0;6.3208,3.0853,0;.2513,-2.4306,0;-.2485,-1.5644,0;4.9542,3.449,0;5.4557,2.5838,0;
Duplicates	CHEMBL109820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109820.sdf