CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105064 (5264)

Formula C₃₀H₅₂O₂

MW 444.74

InChIKey NAJNFAJWECFFBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 7

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 10.6

logP 9.3819

PSA 29.46

MR 143.685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.36558

PM7_Total_Energy_ev -4979.77459

PM7_Electronic_Energy_ev -51764.37221

PM7_Dipole_Debye 1.75705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 543.04

PM7_COSMO_Volue_cubic_ang 637.02

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.033

PM7_Electronigativity_ev 4.033

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 1.8855888012984001

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

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

Canonical_SMILES CCCCCCCC1(CCCCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C

InChI 1/C30H52O2/c1-9-11-13-15-17-19-30(20-18-16-14-12-10-2)22-23-25(32-30)21-24(28(3,4)5)27(31)26(23)29(6,7)8/h21,31H,9-20,22H2,1-8H3

InChI_3D 1S/C30H52O2/c1-9-11-13-15-17-19-30(20-18-16-14-12-10-2)22-23-25(32-30)21-24(28(3,4)5)27(31)26(23)29(6,7)8/h21,31H,9-20,22H2,1-8H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,19,20,23,24,27,28,25,26,21,22,17,18,1,7,2,3,5,4,6,29,30,8,32,31/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23s25;s24s26;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;s32;/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;6.2202,5.8363,0;8.488,-4.1814,0;-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;4.5862,1.6734,0;4.029,-.1668,0;6.8894,5.0932,0;7.7448,-3.5123,0;5.3293,2.3426,0;4.7721,-.8359,0;7.5586,4.3501,0;7.0016,-2.8432,0;6.0724,3.0118,0;5.5153,-1.505,0;6.8155,3.681,0;6.2585,-2.1741,0;-.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;6.5917,6.1709,0;5.8486,5.5017,0;5.8856,6.2079,0;8.1534,-4.553,0;8.8225,-3.8098,0;8.8596,-4.516,0;-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;4.9208,1.3018,0;4.2516,2.0449,0;4.3635,.2048,0;3.6944,-.5384,0;6.5178,4.7586,0;7.2609,5.4278,0;8.0794,-3.1407,0;7.4103,-3.8839,0;5.6639,1.971,0;4.9947,2.7141,0;4.4376,-1.2075,0;5.1067,-.4643,0;7.9301,4.6847,0;7.8932,3.9786,0;7.3362,-2.4716,0;6.6671,-3.2148,0;6.407,2.6402,0;5.7378,3.3833,0;5.1808,-1.8766,0;5.8499,-1.1334,0;6.4809,4.0525,0;7.1501,3.3094,0;6.593,-1.8025,0;5.9239,-2.5457,0;-1.5136,-1.3772,0;

Duplicates CHEMBL105064

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105064.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105064.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105064.sdf

Formula	C₃₀H₅₂O₂
MW	444.74
InChIKey	NAJNFAJWECFFBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	7
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	10.6
logP	9.3819
PSA	29.46
MR	143.685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.36558
PM7_Total_Energy_ev	-4979.77459
PM7_Electronic_Energy_ev	-51764.37221
PM7_Dipole_Debye	1.75705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	543.04
PM7_COSMO_Volue_cubic_ang	637.02
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.033
PM7_Electronigativity_ev	4.033
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	1.8855888012984001
OPENEYE_Name	4,6-di~{tert}-butyl-2,2-diheptyl-3~{H}-benzofuran-5-ol
SMILES	c1c(c(c(c2c1OC(C2)(CCCCCCC)CCCCCCC)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CCCCCCCC1(CCCCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI	1/C30H52O2/c1-9-11-13-15-17-19-30(20-18-16-14-12-10-2)22-23-25(32-30)21-24(28(3,4)5)27(31)26(23)29(6,7)8/h21,31H,9-20,22H2,1-8H3
InChI_3D	1S/C30H52O2/c1-9-11-13-15-17-19-30(20-18-16-14-12-10-2)22-23-25(32-30)21-24(28(3,4)5)27(31)26(23)29(6,7)8/h21,31H,9-20,22H2,1-8H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,19,20,23,24,27,28,25,26,21,22,17,18,1,7,2,3,5,4,6,29,30,8,32,31/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23s25;s24s26;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;s32;/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;6.2202,5.8363,0;8.488,-4.1814,0;-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;4.5862,1.6734,0;4.029,-.1668,0;6.8894,5.0932,0;7.7448,-3.5123,0;5.3293,2.3426,0;4.7721,-.8359,0;7.5586,4.3501,0;7.0016,-2.8432,0;6.0724,3.0118,0;5.5153,-1.505,0;6.8155,3.681,0;6.2585,-2.1741,0;-.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;6.5917,6.1709,0;5.8486,5.5017,0;5.8856,6.2079,0;8.1534,-4.553,0;8.8225,-3.8098,0;8.8596,-4.516,0;-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;4.9208,1.3018,0;4.2516,2.0449,0;4.3635,.2048,0;3.6944,-.5384,0;6.5178,4.7586,0;7.2609,5.4278,0;8.0794,-3.1407,0;7.4103,-3.8839,0;5.6639,1.971,0;4.9947,2.7141,0;4.4376,-1.2075,0;5.1067,-.4643,0;7.9301,4.6847,0;7.8932,3.9786,0;7.3362,-2.4716,0;6.6671,-3.2148,0;6.407,2.6402,0;5.7378,3.3833,0;5.1808,-1.8766,0;5.8499,-1.1334,0;6.4809,4.0525,0;7.1501,3.3094,0;6.593,-1.8025,0;5.9239,-2.5457,0;-1.5136,-1.3772,0;
Duplicates	CHEMBL105064
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105064.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105064.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105064.sdf