CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104100 (4238)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey XRWOVTOOBYSHTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

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 5.66

logP 5.4809

PSA 29.46

MR 95.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.28312

PM7_Total_Energy_ev -3480.17532

PM7_Electronic_Energy_ev -30614.87126

PM7_Dipole_Debye 2.09291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev 0.301

PM7_COSMO_Area_square_ang 341.26

PM7_COSMO_Volue_cubic_ang 417.36

PM7_Electron_Affinity_ev -0.301

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.0275

PM7_Electronigativity_ev 4.0275

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 1.8737156347464479

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

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

Canonical_SMILES CCC1(CC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C

InChI 1/C20H32O2/c1-9-20(10-2)12-13-15(22-20)11-14(18(3,4)5)17(21)16(13)19(6,7)8/h11,21H,9-10,12H2,1-8H3

InChI_3D 1S/C20H32O2/c1-9-20(10-2)12-13-15(22-20)11-14(18(3,4)5)17(21)16(13)19(6,7)8/h11,21H,9-10,12H2,1-8H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,1,7,2,3,5,4,6,19,20,8,22,21/E:(1,2)(3,4,5)(6,7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8s9;s8s10;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;s22;/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;4.772,1.8407,0;5.3295,-1.3377,0;-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;-.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;4.4374,2.2122,0;5.1066,1.4691,0;5.1435,2.1753,0;4.995,-1.7093,0;5.6641,-.9662,0;5.7011,-1.6723,0;-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;3.6943,1.543,0;4.3635,.7999,0;4.2518,-1.0402,0;4.9209,-.297,0;-1.5136,-1.3772,0;

Duplicates CHEMBL104100

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104100.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	XRWOVTOOBYSHTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
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	5.66
logP	5.4809
PSA	29.46
MR	95.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.28312
PM7_Total_Energy_ev	-3480.17532
PM7_Electronic_Energy_ev	-30614.87126
PM7_Dipole_Debye	2.09291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	0.301
PM7_COSMO_Area_square_ang	341.26
PM7_COSMO_Volue_cubic_ang	417.36
PM7_Electron_Affinity_ev	-0.301
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.0275
PM7_Electronigativity_ev	4.0275
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	1.8737156347464479
OPENEYE_Name	4,6-di~{tert}-butyl-2,2-diethyl-3~{H}-benzofuran-5-ol
SMILES	c1c(c(c(c2c1OC(C2)(CC)CC)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CCC1(CC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI	1/C20H32O2/c1-9-20(10-2)12-13-15(22-20)11-14(18(3,4)5)17(21)16(13)19(6,7)8/h11,21H,9-10,12H2,1-8H3
InChI_3D	1S/C20H32O2/c1-9-20(10-2)12-13-15(22-20)11-14(18(3,4)5)17(21)16(13)19(6,7)8/h11,21H,9-10,12H2,1-8H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,1,7,2,3,5,4,6,19,20,8,22,21/E:(1,2)(3,4,5)(6,7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;s7;;;;;;;;;s8s9;s8s10;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;s22;/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;4.772,1.8407,0;5.3295,-1.3377,0;-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;-.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;4.4374,2.2122,0;5.1066,1.4691,0;5.1435,2.1753,0;4.995,-1.7093,0;5.6641,-.9662,0;5.7011,-1.6723,0;-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;3.6943,1.543,0;4.3635,.7999,0;4.2518,-1.0402,0;4.9209,-.297,0;-1.5136,-1.3772,0;
Duplicates	CHEMBL104100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104100.sdf