CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101229 (1307)

Formula C₂₃H₂₉FO₃

MW 372.48

InChIKey KXIOYQBKPQECOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 6.4938

PSA 46.53

MR 109.098

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.99302

PM7_Total_Energy_ev -4568.82512

PM7_Electronic_Energy_ev -40025.64195

PM7_Dipole_Debye 1.15606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 380.57

PM7_COSMO_Volue_cubic_ang 485.32

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.3106445865692096

OPENEYE_Name [2-(4-fluorophenyl)-4-hydroxy-3,5,6-triisopropyl-phenyl] acetate

SMILES c1cc(ccc1c2c(c(c(c(c2OC(=O)C)C(C)C)C(C)C)O)C(C)C)F

Canonical_SMILES CC(=O)Oc1c(c2ccc(cc2)F)c(C(C)C)c(c(c1C(C)C)C(C)C)O

InChI 1/C23H29FO3/c1-12(2)18-20(14(5)6)23(27-15(7)25)21(19(13(3)4)22(18)26)16-8-10-17(24)11-9-16/h8-14,26H,1-7H3

InChI_3D 1S/C23H29FO3/c1-12(2)18-20(14(5)6)23(27-15(7)25)21(19(13(3)4)22(18)26)16-8-10-17(24)11-9-16/h8-14,26H,1-7H3

AuxInfo 1/0/N:19,20,15,16,17,18,14,1,2,3,4,23,21,22,13,5,12,9,7,8,6,11,10,27,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;d6;;s8;s6d8;s7d9;s3d4;;s13;;;;;;;s7s15s16;s8s17s18;s9s19s20;d13;s11;s10s13;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1.75,0;-.8698,-2.2539,0;.8697,-3.2513,0;-.0001,-3.7552,0;.8653,-2.2513,0;-.8743,-3.259,0;0,2.0104,0;2.3781,-.3741,0;3.2434,.1272,0;-2.8853,-2.2419,0;-3.2493,-.8753,0;2.2346,-2.8813,0;2.6046,-4.2463,0;-.9924,-5.5095,0;.012,-6.5051,0;-2.384,-1.3766,0;1.7372,-3.7488,0;.0076,-5.5051,0;1.5114,.1247,0;-1.7396,-3.7603,0;2.3796,-1.3741,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9928,.5598,0;3.4941,-.3055,0;3.6761,.3778,0;-3.318,-1.9912,0;-3.136,-2.6745,0;-2.4527,-2.4925,0;-3.5,-1.3079,0;-2.9987,-.4427,0;-3.6819,-.6246,0;1.8009,-2.6326,0;2.6684,-3.13,0;2.4834,-2.4476,0;2.3559,-4.68,0;2.8534,-3.8125,0;3.0384,-4.495,0;-.9946,-5.0095,0;-.9902,-6.0095,0;-1.4924,-5.5117,0;-.488,-6.5073,0;.512,-6.5029,0;.0142,-7.0051,0;-2.1334,-.944,0;1.4884,-4.1825,0;.5076,-5.5029,0;-2.1729,-3.5109,0;

Duplicates CHEMBL101229

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101229.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101229.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101229.sdf

Formula	C₂₃H₂₉FO₃
MW	372.48
InChIKey	KXIOYQBKPQECOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	6.4938
PSA	46.53
MR	109.098
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.99302
PM7_Total_Energy_ev	-4568.82512
PM7_Electronic_Energy_ev	-40025.64195
PM7_Dipole_Debye	1.15606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	380.57
PM7_COSMO_Volue_cubic_ang	485.32
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.3106445865692096
OPENEYE_Name	[2-(4-fluorophenyl)-4-hydroxy-3,5,6-triisopropyl-phenyl] acetate
SMILES	c1cc(ccc1c2c(c(c(c(c2OC(=O)C)C(C)C)C(C)C)O)C(C)C)F
Canonical_SMILES	CC(=O)Oc1c(c2ccc(cc2)F)c(C(C)C)c(c(c1C(C)C)C(C)C)O
InChI	1/C23H29FO3/c1-12(2)18-20(14(5)6)23(27-15(7)25)21(19(13(3)4)22(18)26)16-8-10-17(24)11-9-16/h8-14,26H,1-7H3
InChI_3D	1S/C23H29FO3/c1-12(2)18-20(14(5)6)23(27-15(7)25)21(19(13(3)4)22(18)26)16-8-10-17(24)11-9-16/h8-14,26H,1-7H3
AuxInfo	1/0/N:19,20,15,16,17,18,14,1,2,3,4,23,21,22,13,5,12,9,7,8,6,11,10,27,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;d6;;s8;s6d8;s7d9;s3d4;;s13;;;;;;;s7s15s16;s8s17s18;s9s19s20;d13;s11;s10s13;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1.75,0;-.8698,-2.2539,0;.8697,-3.2513,0;-.0001,-3.7552,0;.8653,-2.2513,0;-.8743,-3.259,0;0,2.0104,0;2.3781,-.3741,0;3.2434,.1272,0;-2.8853,-2.2419,0;-3.2493,-.8753,0;2.2346,-2.8813,0;2.6046,-4.2463,0;-.9924,-5.5095,0;.012,-6.5051,0;-2.384,-1.3766,0;1.7372,-3.7488,0;.0076,-5.5051,0;1.5114,.1247,0;-1.7396,-3.7603,0;2.3796,-1.3741,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9928,.5598,0;3.4941,-.3055,0;3.6761,.3778,0;-3.318,-1.9912,0;-3.136,-2.6745,0;-2.4527,-2.4925,0;-3.5,-1.3079,0;-2.9987,-.4427,0;-3.6819,-.6246,0;1.8009,-2.6326,0;2.6684,-3.13,0;2.4834,-2.4476,0;2.3559,-4.68,0;2.8534,-3.8125,0;3.0384,-4.495,0;-.9946,-5.0095,0;-.9902,-6.0095,0;-1.4924,-5.5117,0;-.488,-6.5073,0;.512,-6.5029,0;.0142,-7.0051,0;-2.1334,-.944,0;1.4884,-4.1825,0;.5076,-5.5029,0;-2.1729,-3.5109,0;
Duplicates	CHEMBL101229
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101229.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101229.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101229.sdf