CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107401 (7896)

Formula C₂₂H₃₆O₂

MW 332.53

InChIKey DLUCSASGCZZESI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

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 6.65

logP 6.2611

PSA 29.46

MR 105.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.75997

PM7_Total_Energy_ev -3780.08968

PM7_Electronic_Energy_ev -34880.45473

PM7_Dipole_Debye 1.75226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 381.54

PM7_COSMO_Volue_cubic_ang 462.16

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.024

PM7_Electronigativity_ev 4.024

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 1.8776178107606678

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

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

Canonical_SMILES CCCC1(CCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C

InChI 1/C22H36O2/c1-9-11-22(12-10-2)14-15-17(24-22)13-16(20(3,4)5)19(23)18(15)21(6,7)8/h13,23H,9-12,14H2,1-8H3

InChI_3D 1S/C22H36O2/c1-9-11-22(12-10-2)14-15-17(24-22)13-16(20(3,4)5)19(23)18(15)21(6,7)8/h13,23H,9-12,14H2,1-8H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,7,2,3,5,4,6,21,22,8,24,23/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9s17;s10s18;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;s24;/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;5.5151,2.5099,0;6.0727,-2.0068,0;-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;4.772,1.8407,0;5.3295,-1.3377,0;-.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;5.8497,2.1383,0;5.1805,2.8814,0;5.8866,2.8445,0;5.7381,-2.3784,0;6.4072,-1.6353,0;6.4443,-2.3414,0;-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;4.4374,2.2122,0;5.1066,1.4691,0;4.995,-1.7093,0;5.6641,-.9662,0;-1.5136,-1.3772,0;

Duplicates CHEMBL107401

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107401.sdf

Formula	C₂₂H₃₆O₂
MW	332.53
InChIKey	DLUCSASGCZZESI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
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	6.65
logP	6.2611
PSA	29.46
MR	105.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.75997
PM7_Total_Energy_ev	-3780.08968
PM7_Electronic_Energy_ev	-34880.45473
PM7_Dipole_Debye	1.75226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	381.54
PM7_COSMO_Volue_cubic_ang	462.16
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.024
PM7_Electronigativity_ev	4.024
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	1.8776178107606678
OPENEYE_Name	4,6-di~{tert}-butyl-2,2-dipropyl-3~{H}-benzofuran-5-ol
SMILES	c1c(c(c(c2c1OC(C2)(CCC)CCC)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CCCC1(CCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI	1/C22H36O2/c1-9-11-22(12-10-2)14-15-17(24-22)13-16(20(3,4)5)19(23)18(15)21(6,7)8/h13,23H,9-12,14H2,1-8H3
InChI_3D	1S/C22H36O2/c1-9-11-22(12-10-2)14-15-17(24-22)13-16(20(3,4)5)19(23)18(15)21(6,7)8/h13,23H,9-12,14H2,1-8H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,7,2,3,5,4,6,21,22,8,24,23/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8;s8;s9s17;s10s18;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;s24;/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;5.5151,2.5099,0;6.0727,-2.0068,0;-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;4.772,1.8407,0;5.3295,-1.3377,0;-.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;5.8497,2.1383,0;5.1805,2.8814,0;5.8866,2.8445,0;5.7381,-2.3784,0;6.4072,-1.6353,0;6.4443,-2.3414,0;-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;4.4374,2.2122,0;5.1066,1.4691,0;4.995,-1.7093,0;5.6641,-.9662,0;-1.5136,-1.3772,0;
Duplicates	CHEMBL107401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107401.sdf