CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104726 (4918)

Formula C₃₂H₅₆O₂

MW 472.79

InChIKey FOGZRCHKIXXLRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 11.59

logP 10.1621

PSA 29.46

MR 153.299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.74037

PM7_Total_Energy_ev -5279.70061

PM7_Electronic_Energy_ev -56103.83871

PM7_Dipole_Debye 2.80679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 580.86

PM7_COSMO_Volue_cubic_ang 683.38

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4

PM7_Electronigativity_ev 4

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 1.875293014533521

OPENEYE_Name 4,6-di~{tert}-butyl-2,2-dioctyl-3~{H}-benzofuran-5-ol

SMILES c1c(c(c(c2c1OC(C2)(CCCCCCCC)CCCCCCCC)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES CCCCCCCCC1(CCCCCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C

InChI 1/C32H56O2/c1-9-11-13-15-17-19-21-32(22-20-18-16-14-12-10-2)24-25-27(34-32)23-26(30(3,4)5)29(33)28(25)31(6,7)8/h23,33H,9-22,24H2,1-8H3

InChI_3D 1S/C32H56O2/c1-9-11-13-15-17-19-21-32(22-20-18-16-14-12-10-2)24-25-27(34-32)23-26(30(3,4)5)29(33)28(25)31(6,7)8/h23,33H,9-22,24H2,1-8H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,19,20,23,24,27,28,29,30,25,26,21,22,17,18,1,7,2,3,5,4,6,31,32,8,34,33/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s3s11s12s13;s4s14s15s16;s5s8;s6;s1;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;.7568,6.2992,0;2.7272,-5.7227,0;-1.735,2.0007,0;-1.3649,.6357,0;-.3701,2.3707,0;1.8671,-2.2483,0;-.1329,-2.2473,0;.8666,-3.2478,0;4.0289,1.1715,0;4.5863,-.6686,0;1.426,5.5561,0;3.3963,-4.9795,0;4.772,1.8407,0;5.3295,-1.3377,0;2.0952,4.813,0;4.0654,-4.2363,0;4.1028,2.5838,0;6.0727,-2.0068,0;2.7644,4.07,0;4.7345,-3.4932,0;3.4336,3.3269,0;5.4036,-2.75,0;-.8675,1.5032,0;.8671,-2.2478,0;2.6938,1.3169,0;-1.5143,-.8772,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;1.1284,6.6338,0;.3853,5.9646,0;.4222,6.6708,0;2.3556,-5.3881,0;3.0987,-6.0572,0;2.3926,-6.0943,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-.9312,.387,0;-1.6137,.202,0;-1.7987,.8845,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;1.8673,-1.7483,0;1.8668,-2.7483,0;2.3671,-2.2486,0;-.1332,-2.7473,0;-.1327,-1.7473,0;-.6329,-2.247,0;1.3666,-3.2481,0;.3666,-3.2475,0;.8663,-3.7478,0;4.3635,.7999,0;3.6943,1.543,0;4.2518,-1.0402,0;4.9209,-.297,0;1.0545,5.2215,0;1.7976,5.8907,0;3.7678,-5.3141,0;3.0247,-4.645,0;5.1435,2.1753,0;5.1066,1.4691,0;4.995,-1.7093,0;5.6641,-.9662,0;1.7237,4.4784,0;2.4668,5.1476,0;4.437,-4.5709,0;3.6938,-3.9018,0;4.4743,2.9184,0;3.7312,2.2492,0;6.4072,-1.6353,0;6.4443,-2.3414,0;2.3929,3.7354,0;3.136,4.4045,0;5.1061,-3.8277,0;4.3629,-3.1586,0;3.8051,3.6615,0;3.0621,2.9923,0;5.032,-2.4155,0;5.7752,-3.0846,0;-1.5136,-1.3772,0;

Duplicates CHEMBL104726

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104726.sdf

Formula	C₃₂H₅₆O₂
MW	472.79
InChIKey	FOGZRCHKIXXLRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	11.59
logP	10.1621
PSA	29.46
MR	153.299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.74037
PM7_Total_Energy_ev	-5279.70061
PM7_Electronic_Energy_ev	-56103.83871
PM7_Dipole_Debye	2.80679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	580.86
PM7_COSMO_Volue_cubic_ang	683.38
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4
PM7_Electronigativity_ev	4
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	1.875293014533521
OPENEYE_Name	4,6-di~{tert}-butyl-2,2-dioctyl-3~{H}-benzofuran-5-ol
SMILES	c1c(c(c(c2c1OC(C2)(CCCCCCCC)CCCCCCCC)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CCCCCCCCC1(CCCCCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI	1/C32H56O2/c1-9-11-13-15-17-19-21-32(22-20-18-16-14-12-10-2)24-25-27(34-32)23-26(30(3,4)5)29(33)28(25)31(6,7)8/h23,33H,9-22,24H2,1-8H3
InChI_3D	1S/C32H56O2/c1-9-11-13-15-17-19-21-32(22-20-18-16-14-12-10-2)24-25-27(34-32)23-26(30(3,4)5)29(33)28(25)31(6,7)8/h23,33H,9-22,24H2,1-8H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,19,20,23,24,27,28,29,30,25,26,21,22,17,18,1,7,2,3,5,4,6,31,32,8,34,33/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s3s11s12s13;s4s14s15s16;s5s8;s6;s1;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;.7568,6.2992,0;2.7272,-5.7227,0;-1.735,2.0007,0;-1.3649,.6357,0;-.3701,2.3707,0;1.8671,-2.2483,0;-.1329,-2.2473,0;.8666,-3.2478,0;4.0289,1.1715,0;4.5863,-.6686,0;1.426,5.5561,0;3.3963,-4.9795,0;4.772,1.8407,0;5.3295,-1.3377,0;2.0952,4.813,0;4.0654,-4.2363,0;4.1028,2.5838,0;6.0727,-2.0068,0;2.7644,4.07,0;4.7345,-3.4932,0;3.4336,3.3269,0;5.4036,-2.75,0;-.8675,1.5032,0;.8671,-2.2478,0;2.6938,1.3169,0;-1.5143,-.8772,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;1.1284,6.6338,0;.3853,5.9646,0;.4222,6.6708,0;2.3556,-5.3881,0;3.0987,-6.0572,0;2.3926,-6.0943,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-.9312,.387,0;-1.6137,.202,0;-1.7987,.8845,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;1.8673,-1.7483,0;1.8668,-2.7483,0;2.3671,-2.2486,0;-.1332,-2.7473,0;-.1327,-1.7473,0;-.6329,-2.247,0;1.3666,-3.2481,0;.3666,-3.2475,0;.8663,-3.7478,0;4.3635,.7999,0;3.6943,1.543,0;4.2518,-1.0402,0;4.9209,-.297,0;1.0545,5.2215,0;1.7976,5.8907,0;3.7678,-5.3141,0;3.0247,-4.645,0;5.1435,2.1753,0;5.1066,1.4691,0;4.995,-1.7093,0;5.6641,-.9662,0;1.7237,4.4784,0;2.4668,5.1476,0;4.437,-4.5709,0;3.6938,-3.9018,0;4.4743,2.9184,0;3.7312,2.2492,0;6.4072,-1.6353,0;6.4443,-2.3414,0;2.3929,3.7354,0;3.136,4.4045,0;5.1061,-3.8277,0;4.3629,-3.1586,0;3.8051,3.6615,0;3.0621,2.9923,0;5.032,-2.4155,0;5.7752,-3.0846,0;-1.5136,-1.3772,0;
Duplicates	CHEMBL104726
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104726.sdf