CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112048 (13171)

Formula C₂₆H₁₈N₂O₂S₂

MW 454.56

InChIKey RGGAYPWKVAPULT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 7.0912

PSA 136.78

MR 129.688

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.33509

PM7_Total_Energy_ev -4752.12599

PM7_Electronic_Energy_ev -40218.44278

PM7_Dipole_Debye 4.89455

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.225

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 436.24

PM7_COSMO_Volue_cubic_ang 510.81

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.225

PM7_Energy_Gap_ev 6.803

PM7_Global_Hardness_ev 3.4015

PM7_Global_Softness_ev 0.29398794649419374

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.850375

PM7_Electrophilicity_ev 3.4199841613993827

OPENEYE_Name 1,5-bis[(4-aminophenyl)sulfanyl]anthracene-9,10-dione

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

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

InChI 1/C26H18N2O2S2/c27-15-7-11-17(12-8-15)31-21-5-1-3-19-23(21)26(30)20-4-2-6-22(24(20)25(19)29)32-18-13-9-16(28)10-14-18/h1-14H,27-28H2

InChI_3D 1S/C26H18N2O2S2/c27-15-7-11-17(12-8-15)31-21-5-1-3-19-23(21)26(30)20-4-2-6-22(24(20)25(19)29)32-18-13-9-16(28)10-14-18/h1-14H,27-28H2

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,19,20,21,22,15,16,23,24,17,18,25,26,27,28,29,30,31,32/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:50nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHH/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;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;-3.256,-4.3767,0;-3.6888,-3.6265,0;8.4574,5.4022,0;8.8917,4.653,0;

Duplicates CHEMBL112048

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112048.sdf

Formula	C₂₆H₁₈N₂O₂S₂
MW	454.56
InChIKey	RGGAYPWKVAPULT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	7.0912
PSA	136.78
MR	129.688
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.33509
PM7_Total_Energy_ev	-4752.12599
PM7_Electronic_Energy_ev	-40218.44278
PM7_Dipole_Debye	4.89455
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.225
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	436.24
PM7_COSMO_Volue_cubic_ang	510.81
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.225
PM7_Energy_Gap_ev	6.803
PM7_Global_Hardness_ev	3.4015
PM7_Global_Softness_ev	0.29398794649419374
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.850375
PM7_Electrophilicity_ev	3.4199841613993827
OPENEYE_Name	1,5-bis[(4-aminophenyl)sulfanyl]anthracene-9,10-dione
SMILES	c1cc2c(c(c1)Sc3ccc(cc3)N)C(=O)c4cccc(c4C2=O)Sc5ccc(cc5)N
Canonical_SMILES	O=C1c2cccc(c2C(=O)c2c1c(ccc2)Sc1ccc(cc1)N)Sc1ccc(cc1)N
InChI	1/C26H18N2O2S2/c27-15-7-11-17(12-8-15)31-21-5-1-3-19-23(21)26(30)20-4-2-6-22(24(20)25(19)29)32-18-13-9-16(28)10-14-18/h1-14H,27-28H2
InChI_3D	1S/C26H18N2O2S2/c27-15-7-11-17(12-8-15)31-21-5-1-3-19-23(21)26(30)20-4-2-6-22(24(20)25(19)29)32-18-13-9-16(28)10-14-18/h1-14H,27-28H2
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,19,20,21,22,15,16,23,24,17,18,25,26,27,28,29,30,31,32/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:50nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHH/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;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;-3.256,-4.3767,0;-3.6888,-3.6265,0;8.4574,5.4022,0;8.8917,4.653,0;
Duplicates	CHEMBL112048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112048.sdf