CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185036 (2526794)

Formula C₂₂H₂₀O₄

MW 348.4

InChIKey JTTAVDAEVCLLLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.2016

PSA 74.6

MR 101.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.33415

PM7_Total_Energy_ev -4152.40816

PM7_Electronic_Energy_ev -31496.72233

PM7_Dipole_Debye 0.17784

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -2.124

PM7_COSMO_Area_square_ang 374.96

PM7_COSMO_Volue_cubic_ang 417.22

PM7_Electron_Affinity_ev 2.124

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -5.6845

PM7_Electronigativity_ev 5.6845

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 4.537781245611572

OPENEYE_Name 2,5-bis(4-ethylphenyl)-3,6-dihydroxy-1,4-benzoquinone

SMILES c1cc(ccc1C2=C(C(=O)C(=C(C2=O)O)c3ccc(cc3)CC)O)CC

Canonical_SMILES CCc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)CC

InChI 1/C22H20O4/c1-3-13-5-9-15(10-6-13)17-19(23)21(25)18(22(26)20(17)24)16-11-7-14(4-2)8-12-16/h5-12,23,26H,3-4H2,1-2H3

InChI_3D 1S/C22H20O4/c1-3-13-5-9-15(10-6-13)17-19(23)21(25)18(22(26)20(17)24)16-11-7-14(4-2)8-12-16/h5-12,23,26H,3-4H2,1-2H3

AuxInfo 1/0/N:19,20,21,22,5,6,7,8,1,2,3,4,11,12,9,10,13,14,15,17,18,16,25,23,24,26/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21)(23,26)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;s13s16;s14s15;;;s11s19;s12s20;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.861,-4.5065,0;.874,-4.4988,0;-.8675,1.5027,0;.8675,1.5027,0;-.8566,-5.5117,0;.8784,-5.504,0;;.0043,-4.0051,0;0,2.0104,0;.0131,-6.0155,0;0,-1,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8697,-2.5013,0;.8653,-1.5013,0;-.8743,-2.509,0;-1,3.0104,0;.0219,-8.0155,0;0,3.0104,0;.0175,-7.0155,0;1.7306,-1,0;-1.7396,-3.0103,0;-1.7351,-1.0026,0;1.7372,-2.9988,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2948,-4.2577,0;1.3055,-4.2463,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2892,-5.7623,0;1.3132,-5.7508,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.4781,-8.0177,0;.5219,-8.0133,0;.0241,-8.5155,0;0,3.5104,0;.5,3.0104,0;-.4825,-7.0177,0;.5175,-7.0133,0;-2.1685,-1.2519,0;2.1694,-2.7475,0;

Duplicates CHEMBL5185036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185036.sdf

Formula	C₂₂H₂₀O₄
MW	348.4
InChIKey	JTTAVDAEVCLLLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.2016
PSA	74.6
MR	101.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.33415
PM7_Total_Energy_ev	-4152.40816
PM7_Electronic_Energy_ev	-31496.72233
PM7_Dipole_Debye	0.17784
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-2.124
PM7_COSMO_Area_square_ang	374.96
PM7_COSMO_Volue_cubic_ang	417.22
PM7_Electron_Affinity_ev	2.124
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-5.6845
PM7_Electronigativity_ev	5.6845
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	4.537781245611572
OPENEYE_Name	2,5-bis(4-ethylphenyl)-3,6-dihydroxy-1,4-benzoquinone
SMILES	c1cc(ccc1C2=C(C(=O)C(=C(C2=O)O)c3ccc(cc3)CC)O)CC
Canonical_SMILES	CCc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)CC
InChI	1/C22H20O4/c1-3-13-5-9-15(10-6-13)17-19(23)21(25)18(22(26)20(17)24)16-11-7-14(4-2)8-12-16/h5-12,23,26H,3-4H2,1-2H3
InChI_3D	1S/C22H20O4/c1-3-13-5-9-15(10-6-13)17-19(23)21(25)18(22(26)20(17)24)16-11-7-14(4-2)8-12-16/h5-12,23,26H,3-4H2,1-2H3
AuxInfo	1/0/N:19,20,21,22,5,6,7,8,1,2,3,4,11,12,9,10,13,14,15,17,18,16,25,23,24,26/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21)(23,26)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;s13s16;s14s15;;;s11s19;s12s20;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.861,-4.5065,0;.874,-4.4988,0;-.8675,1.5027,0;.8675,1.5027,0;-.8566,-5.5117,0;.8784,-5.504,0;;.0043,-4.0051,0;0,2.0104,0;.0131,-6.0155,0;0,-1,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8697,-2.5013,0;.8653,-1.5013,0;-.8743,-2.509,0;-1,3.0104,0;.0219,-8.0155,0;0,3.0104,0;.0175,-7.0155,0;1.7306,-1,0;-1.7396,-3.0103,0;-1.7351,-1.0026,0;1.7372,-2.9988,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2948,-4.2577,0;1.3055,-4.2463,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2892,-5.7623,0;1.3132,-5.7508,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.4781,-8.0177,0;.5219,-8.0133,0;.0241,-8.5155,0;0,3.5104,0;.5,3.0104,0;-.4825,-7.0177,0;.5175,-7.0133,0;-2.1685,-1.2519,0;2.1694,-2.7475,0;
Duplicates	CHEMBL5185036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185036.sdf