CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104742 (4933)

Formula C₂₈H₄₈O₂

MW 416.69

InChIKey RRWLJZSMVYCTBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 6

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 9.62

logP 8.6017

PSA 29.46

MR 134.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.31645

PM7_Total_Energy_ev -4679.85221

PM7_Electronic_Energy_ev -47626.4964

PM7_Dipole_Debye 2.0325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 501.06

PM7_COSMO_Volue_cubic_ang 591.91

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.0445

PM7_Electronigativity_ev 4.0445

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 1.8886941750375246

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

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

Canonical_SMILES CCCCCCC1(CCCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C

InChI 1/C28H48O2/c1-9-11-13-15-17-28(18-16-14-12-10-2)20-21-23(30-28)19-22(26(3,4)5)25(29)24(21)27(6,7)8/h19,29H,9-18,20H2,1-8H3

InChI_3D 1S/C28H48O2/c1-9-11-13-15-17-28(18-16-14-12-10-2)20-21-23(30-28)19-22(26(3,4)5)25(29)24(21)27(6,7)8/h19,29H,9-18,20H2,1-8H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,19,20,23,24,25,26,21,22,17,18,1,7,2,3,5,4,6,27,28,8,30,29/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9;s10;s17;s18;s19;s20;s21s23;s22s24;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;s30;/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;7.7443,4.5174,0;8.3022,-4.0142,0;-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;7.0013,3.8483,0;7.559,-3.3451,0;4.772,1.8407,0;5.3295,-1.3377,0;6.2582,3.1791,0;6.8158,-2.6759,0;5.5151,2.5099,0;6.0727,-2.0068,0;-.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;7.4097,4.889,0;8.0789,4.1459,0;8.1159,4.852,0;8.6367,-3.6426,0;7.9676,-4.3857,0;8.6738,-4.3487,0;-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;4.9209,-.297,0;4.2518,-1.0402,0;7.3358,3.4767,0;6.6667,4.2198,0;7.2245,-3.7166,0;7.8936,-2.9735,0;5.1066,1.4691,0;4.4374,2.2122,0;5.6641,-.9662,0;4.995,-1.7093,0;5.9236,3.5506,0;6.5928,2.8075,0;6.4813,-3.0475,0;7.1504,-2.3044,0;5.8497,2.1383,0;5.1805,2.8814,0;6.4072,-1.6353,0;5.7381,-2.3784,0;-1.5136,-1.3772,0;

Duplicates CHEMBL104742

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104742.sdf

Formula	C₂₈H₄₈O₂
MW	416.69
InChIKey	RRWLJZSMVYCTBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	6
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	9.62
logP	8.6017
PSA	29.46
MR	134.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.31645
PM7_Total_Energy_ev	-4679.85221
PM7_Electronic_Energy_ev	-47626.4964
PM7_Dipole_Debye	2.0325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	501.06
PM7_COSMO_Volue_cubic_ang	591.91
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.0445
PM7_Electronigativity_ev	4.0445
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	1.8886941750375246
OPENEYE_Name	4,6-di~{tert}-butyl-2,2-dihexyl-3~{H}-benzofuran-5-ol
SMILES	c1c(c(c(c2c1OC(C2)(CCCCCC)CCCCCC)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CCCCCCC1(CCCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI	1/C28H48O2/c1-9-11-13-15-17-28(18-16-14-12-10-2)20-21-23(30-28)19-22(26(3,4)5)25(29)24(21)27(6,7)8/h19,29H,9-18,20H2,1-8H3
InChI_3D	1S/C28H48O2/c1-9-11-13-15-17-28(18-16-14-12-10-2)20-21-23(30-28)19-22(26(3,4)5)25(29)24(21)27(6,7)8/h19,29H,9-18,20H2,1-8H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,19,20,23,24,25,26,21,22,17,18,1,7,2,3,5,4,6,27,28,8,30,29/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9;s10;s17;s18;s19;s20;s21s23;s22s24;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;s30;/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;7.7443,4.5174,0;8.3022,-4.0142,0;-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;7.0013,3.8483,0;7.559,-3.3451,0;4.772,1.8407,0;5.3295,-1.3377,0;6.2582,3.1791,0;6.8158,-2.6759,0;5.5151,2.5099,0;6.0727,-2.0068,0;-.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;7.4097,4.889,0;8.0789,4.1459,0;8.1159,4.852,0;8.6367,-3.6426,0;7.9676,-4.3857,0;8.6738,-4.3487,0;-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;4.9209,-.297,0;4.2518,-1.0402,0;7.3358,3.4767,0;6.6667,4.2198,0;7.2245,-3.7166,0;7.8936,-2.9735,0;5.1066,1.4691,0;4.4374,2.2122,0;5.6641,-.9662,0;4.995,-1.7093,0;5.9236,3.5506,0;6.5928,2.8075,0;6.4813,-3.0475,0;7.1504,-2.3044,0;5.8497,2.1383,0;5.1805,2.8814,0;6.4072,-1.6353,0;5.7381,-2.3784,0;-1.5136,-1.3772,0;
Duplicates	CHEMBL104742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104742.sdf