CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112428 (13625)

Formula C₂₆H₂₈O₆

MW 436.5

InChIKey XEKSFNNILMDTKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 5.4334

PSA 86.74

MR 121.203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.88149

PM7_Total_Energy_ev -5343.66905

PM7_Electronic_Energy_ev -48430.73023

PM7_Dipole_Debye 0.84616

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -1.703

PM7_COSMO_Area_square_ang 436.42

PM7_COSMO_Volue_cubic_ang 537.44

PM7_Electron_Affinity_ev 1.703

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -5.8315

PM7_Electronigativity_ev 5.8315

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 4.118492460942231

OPENEYE_Name (5-hexanoyloxy-9,10-dioxo-1-anthryl) hexanoate

SMILES c1cc2c(c(c1)OC(=O)CCCCC)C(=O)c3cccc(c3C2=O)OC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)Oc1cccc2c1C(=O)c1c(C2=O)c(ccc1)OC(=O)CCCCC

InChI 1/C26H28O6/c1-3-5-7-15-21(27)31-19-13-9-11-17-23(19)25(29)18-12-10-14-20(24(18)26(17)30)32-22(28)16-8-6-4-2/h9-14H,3-8,15-16H2,1-2H3

InChI_3D 1S/C26H28O6/c1-3-5-7-15-21(27)31-19-13-9-11-17-23(19)25(29)18-12-10-14-20(24(18)26(17)30)32-22(28)16-8-6-4-2/h9-14H,3-8,15-16H2,1-2H3

AuxInfo 1/0/N:17,18,21,22,25,26,23,24,1,2,3,4,5,6,19,20,7,8,11,12,15,16,9,10,14,13,29,30,28,27,31,32/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;;;;;s15;s16;s17;s18;s19;s20;s21s23;s22s24;d13;d14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0014,-1.9975,0;5.2049,3.0164,0;4.0011,-2.9988,0;5.1963,8.0164,0;.0011,-2.9975,0;5.2032,4.0164,0;3.0011,-2.9985,0;5.198,7.0164,0;1.0011,-2.9978,0;5.2015,5.0164,0;2.0011,-2.9982,0;5.1997,6.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8645,-1.4972,0;6.0718,2.5179,0;.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;-.4327,-.2506,0;5.6486,1.2581,0;4.0009,-3.4988,0;4.0012,-2.4988,0;4.5011,-2.999,0;5.6963,8.0173,0;4.6963,8.0155,0;5.1954,8.5164,0;.0009,-3.4975,0;-.4989,-2.9974,0;5.7032,4.0173,0;4.7032,4.0155,0;3.0012,-2.4985,0;3.0009,-3.4985,0;4.698,7.0155,0;5.698,7.0173,0;1.0009,-3.4978,0;1.0012,-2.4978,0;5.7015,5.0173,0;4.7015,5.0155,0;2.0012,-2.4982,0;2.0009,-3.4982,0;4.6997,6.0155,0;5.6997,6.0173,0;

Duplicates CHEMBL112428

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112428.sdf

Formula	C₂₆H₂₈O₆
MW	436.5
InChIKey	XEKSFNNILMDTKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	5.4334
PSA	86.74
MR	121.203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.88149
PM7_Total_Energy_ev	-5343.66905
PM7_Electronic_Energy_ev	-48430.73023
PM7_Dipole_Debye	0.84616
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-1.703
PM7_COSMO_Area_square_ang	436.42
PM7_COSMO_Volue_cubic_ang	537.44
PM7_Electron_Affinity_ev	1.703
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-5.8315
PM7_Electronigativity_ev	5.8315
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	4.118492460942231
OPENEYE_Name	(5-hexanoyloxy-9,10-dioxo-1-anthryl) hexanoate
SMILES	c1cc2c(c(c1)OC(=O)CCCCC)C(=O)c3cccc(c3C2=O)OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)Oc1cccc2c1C(=O)c1c(C2=O)c(ccc1)OC(=O)CCCCC
InChI	1/C26H28O6/c1-3-5-7-15-21(27)31-19-13-9-11-17-23(19)25(29)18-12-10-14-20(24(18)26(17)30)32-22(28)16-8-6-4-2/h9-14H,3-8,15-16H2,1-2H3
InChI_3D	1S/C26H28O6/c1-3-5-7-15-21(27)31-19-13-9-11-17-23(19)25(29)18-12-10-14-20(24(18)26(17)30)32-22(28)16-8-6-4-2/h9-14H,3-8,15-16H2,1-2H3
AuxInfo	1/0/N:17,18,21,22,25,26,23,24,1,2,3,4,5,6,19,20,7,8,11,12,15,16,9,10,14,13,29,30,28,27,31,32/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;;;;;s15;s16;s17;s18;s19;s20;s21s23;s22s24;d13;d14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0014,-1.9975,0;5.2049,3.0164,0;4.0011,-2.9988,0;5.1963,8.0164,0;.0011,-2.9975,0;5.2032,4.0164,0;3.0011,-2.9985,0;5.198,7.0164,0;1.0011,-2.9978,0;5.2015,5.0164,0;2.0011,-2.9982,0;5.1997,6.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8645,-1.4972,0;6.0718,2.5179,0;.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;-.4327,-.2506,0;5.6486,1.2581,0;4.0009,-3.4988,0;4.0012,-2.4988,0;4.5011,-2.999,0;5.6963,8.0173,0;4.6963,8.0155,0;5.1954,8.5164,0;.0009,-3.4975,0;-.4989,-2.9974,0;5.7032,4.0173,0;4.7032,4.0155,0;3.0012,-2.4985,0;3.0009,-3.4985,0;4.698,7.0155,0;5.698,7.0173,0;1.0009,-3.4978,0;1.0012,-2.4978,0;5.7015,5.0173,0;4.7015,5.0155,0;2.0012,-2.4982,0;2.0009,-3.4982,0;4.6997,6.0155,0;5.6997,6.0173,0;
Duplicates	CHEMBL112428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112428.sdf