CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48662 (14076)

Formula C₂₄H₂₁F₃O₃

MW 414.43

InChIKey BXQYJDWWXUUYCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.5

logP 6.057

PSA 35.53

MR 108.531

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.76223

PM7_Total_Energy_ev -5514.50143

PM7_Electronic_Energy_ev -39681.11656

PM7_Dipole_Debye 4.5377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 441.9

PM7_COSMO_Volue_cubic_ang 482.3

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 3.043842534805569

OPENEYE_Name ethyl 2-[3-benzyloxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate

SMILES c1ccc(cc1)COc2cc(cc(c2)CC(=O)OCC)c3ccc(cc3)C(F)(F)F

Canonical_SMILES CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)c1ccc(cc1)C(F)(F)F

InChI 1/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3

InChI_3D 1S/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3

AuxInfo 1/0/N:20,23,1,2,3,6,7,4,5,8,9,10,12,21,11,22,15,17,13,14,16,18,19,24,28,29,30,25,27,26/E:(4,5)(6,7)(8,9)(10,11)(25,26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s11s13;d6s7;s8d9;s10d12;d11s12;;;s17s19;s15;s20;s16;d19;s18s22;s19s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3406,4.5206,0;3.4753,3.0168,0;-.8675,1.5027,0;.8675,1.5027,0;5.2119,4.0193,0;4.3465,2.5155,0;2.6071,5.5156,0;1.7395,4.013,0;.872,5.5155,0;3.4767,4.0168,0;2.61,4.5156,0;0,2.0104,0;5.2192,3.0142,0;1.7425,6.0181,0;.866,4.5104,0;1.7454,8.0181,0;4.3427,7.5144,0;1.7439,7.0181,0;0,3.0104,0;3.4774,8.0156,0;6.086,2.5154,0;.8801,8.5194,0;0,4.0104,0;2.6121,8.5169,0;6.5847,3.3822,0;5.5873,1.6487,0;6.9527,2.0167,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3392,5.0206,0;3.0423,2.7668,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6438,4.2712,0;4.3458,2.0155,0;3.0401,5.7656,0;1.7409,3.513,0;.4397,5.7668,0;4.5934,7.947,0;4.0921,7.0817,0;4.7754,7.2637,0;2.2439,7.0174,0;1.2439,7.0189,0;-.5,3.0104,0;.5,3.0104,0;3.2268,7.583,0;3.7281,8.4483,0;

Duplicates ChEBI48662

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48662.sdf

Formula	C₂₄H₂₁F₃O₃
MW	414.43
InChIKey	BXQYJDWWXUUYCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.5
logP	6.057
PSA	35.53
MR	108.531
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.76223
PM7_Total_Energy_ev	-5514.50143
PM7_Electronic_Energy_ev	-39681.11656
PM7_Dipole_Debye	4.5377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	441.9
PM7_COSMO_Volue_cubic_ang	482.3
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	3.043842534805569
OPENEYE_Name	ethyl 2-[3-benzyloxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILES	c1ccc(cc1)COc2cc(cc(c2)CC(=O)OCC)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)c1ccc(cc1)C(F)(F)F
InChI	1/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3
InChI_3D	1S/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3
AuxInfo	1/0/N:20,23,1,2,3,6,7,4,5,8,9,10,12,21,11,22,15,17,13,14,16,18,19,24,28,29,30,25,27,26/E:(4,5)(6,7)(8,9)(10,11)(25,26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s11s13;d6s7;s8d9;s10d12;d11s12;;;s17s19;s15;s20;s16;d19;s18s22;s19s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3406,4.5206,0;3.4753,3.0168,0;-.8675,1.5027,0;.8675,1.5027,0;5.2119,4.0193,0;4.3465,2.5155,0;2.6071,5.5156,0;1.7395,4.013,0;.872,5.5155,0;3.4767,4.0168,0;2.61,4.5156,0;0,2.0104,0;5.2192,3.0142,0;1.7425,6.0181,0;.866,4.5104,0;1.7454,8.0181,0;4.3427,7.5144,0;1.7439,7.0181,0;0,3.0104,0;3.4774,8.0156,0;6.086,2.5154,0;.8801,8.5194,0;0,4.0104,0;2.6121,8.5169,0;6.5847,3.3822,0;5.5873,1.6487,0;6.9527,2.0167,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3392,5.0206,0;3.0423,2.7668,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6438,4.2712,0;4.3458,2.0155,0;3.0401,5.7656,0;1.7409,3.513,0;.4397,5.7668,0;4.5934,7.947,0;4.0921,7.0817,0;4.7754,7.2637,0;2.2439,7.0174,0;1.2439,7.0189,0;-.5,3.0104,0;.5,3.0104,0;3.2268,7.583,0;3.7281,8.4483,0;
Duplicates	ChEBI48662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48662.sdf