CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102004 (2156)

Formula C₃₁H₂₈F₉NO₄

MW 649.57

InChIKey NZLNOHAQQIEZHC-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.06

logP 8.1891

PSA 66.84

MR 145.242

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -592.24218

PM7_Total_Energy_ev -9746.26839

PM7_Electronic_Energy_ev -86667.98107

PM7_Dipole_Debye 2.44818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.907

PM7_LUMO_Energy_ev -1.54

PM7_COSMO_Area_square_ang 537.87

PM7_COSMO_Volue_cubic_ang 714.33

PM7_Electron_Affinity_ev 1.54

PM7_Ionization_Energy_ev 9.907

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.7235

PM7_Electronigativity_ev 5.7235

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.915196874626509

OPENEYE_Name 2-[3-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]phenoxy]-2-methyl-propanoic acid

SMILES c1cc(cc(c1)OC(C(=O)O)(C)C)CCCN(C(=O)Cc2ccc(cc2)C(F)(F)F)Cc3ccc(cc3C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(N(Cc1ccc(cc1C(F)(F)F)C(F)(F)F)CCCc1cccc(c1)OC(C(=O)O)(C)C)Cc1ccc(cc1)C(F)(F)F

InChI 1/C31H28F9NO4/c1-28(2,27(43)44)45-24-7-3-5-19(15-24)6-4-14-41(26(42)16-20-8-11-22(12-9-20)29(32,33)34)18-21-10-13-23(30(35,36)37)17-25(21)31(38,39)40/h3,5,7-13,15,17H,4,6,14,16,18H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C31H28F9NO4/c1-28(2,27(43)44)45-24-7-3-5-19(15-24)6-4-14-41(26(42)16-20-8-11-22(12-9-20)29(32,33)34)18-21-10-13-23(30(35,36)37)17-25(21)31(38,39)40/h3,5,7-13,15,17H,4,6,14,16,18H2,1-2H3,(H,43,44)

AuxInfo 1/1/N:21,22,1,26,2,24,9,3,4,8,5,6,7,27,11,23,10,25,15,12,16,13,14,18,17,19,20,31,28,29,30,37,38,39,40,41,42,43,44,45,32,33,34,35,36/E:(1,2)(8,9)(11,12)(32,33,34)(35,36,37)(38,39,40)(43,44)/F:21,22,1,26,2,24,9,3,4,8,5,6,7,27,11,23,10,25,15,12,16,13,14,18,17,19,20,31,28,29,30,37,38,39,40,41,42,43,44,45,32,33,35,34,36/E:(1,2)(8,9)(11,12)(32,33,34)(35,36,37)(38,39,40)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;s1;;;s3d4;s5d6;s7d10;s2d11;s8;s10d16;d9s11;;;;;s12s19;s15;s16;s24;s26;s13;s14;s17;s20s21s22;s19s25s27;d19;d20;s20;s18s31;s28;s28;s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;/rC:-.8675,.4975,0;;7.7914,-1.51,0;6.9217,-3.0113,0;8.6612,-2.0139,0;7.7915,-3.5152,0;5.1946,-5.7588,0;5.196,-4.7588,0;-.8675,1.5027,0;3.4595,-5.7614,0;.8675,1.5027,0;6.926,-2.0113,0;8.6656,-3.019,0;4.3307,-6.2627,0;.8675,.4975,0;4.3247,-4.2575,0;3.452,-4.7563,0;0,2.0104,0;5.1954,-1.0088,0;-1.7321,4.0104,0;-.366,4.3764,0;-1.366,2.6444,0;6.0607,-1.51,0;1.7328,-.0038,0;4.3272,-2.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;9.5309,-3.5203,0;4.3337,-7.2627,0;2.5852,-4.2576,0;-.866,3.5104,0;4.3287,-1.5075,0;5.1969,-.0088,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;10.0322,-2.655,0;9.0297,-4.3856,0;10.3962,-4.0215,0;3.3337,-7.2656,0;5.3337,-7.2597,0;4.3366,-8.2627,0;3.0839,-3.3908,0;2.0865,-5.1243,0;1.7185,-3.7589,0;-1.3001,.2469,0;0,-.5,0;7.7914,-1.01,0;6.488,-3.2601,0;9.0938,-1.7632,0;7.7893,-4.0152,0;5.628,-6.0082,0;5.629,-4.5088,0;-1.3012,1.7514,0;3.0276,-6.0133,0;1.3012,1.7514,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;5.8101,-1.9427,0;6.3114,-1.0774,0;1.9834,.4289,0;1.4822,-.4364,0;3.8272,-2.5068,0;4.8272,-2.5082,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-3.0311,3.7604,0;

Duplicates CHEMBL102004

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102004.sdf

Formula	C₃₁H₂₈F₉NO₄
MW	649.57
InChIKey	NZLNOHAQQIEZHC-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.06
logP	8.1891
PSA	66.84
MR	145.242
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-592.24218
PM7_Total_Energy_ev	-9746.26839
PM7_Electronic_Energy_ev	-86667.98107
PM7_Dipole_Debye	2.44818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.907
PM7_LUMO_Energy_ev	-1.54
PM7_COSMO_Area_square_ang	537.87
PM7_COSMO_Volue_cubic_ang	714.33
PM7_Electron_Affinity_ev	1.54
PM7_Ionization_Energy_ev	9.907
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.7235
PM7_Electronigativity_ev	5.7235
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.915196874626509
OPENEYE_Name	2-[3-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(cc(c1)OC(C(=O)O)(C)C)CCCN(C(=O)Cc2ccc(cc2)C(F)(F)F)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(N(Cc1ccc(cc1C(F)(F)F)C(F)(F)F)CCCc1cccc(c1)OC(C(=O)O)(C)C)Cc1ccc(cc1)C(F)(F)F
InChI	1/C31H28F9NO4/c1-28(2,27(43)44)45-24-7-3-5-19(15-24)6-4-14-41(26(42)16-20-8-11-22(12-9-20)29(32,33)34)18-21-10-13-23(30(35,36)37)17-25(21)31(38,39)40/h3,5,7-13,15,17H,4,6,14,16,18H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C31H28F9NO4/c1-28(2,27(43)44)45-24-7-3-5-19(15-24)6-4-14-41(26(42)16-20-8-11-22(12-9-20)29(32,33)34)18-21-10-13-23(30(35,36)37)17-25(21)31(38,39)40/h3,5,7-13,15,17H,4,6,14,16,18H2,1-2H3,(H,43,44)
AuxInfo	1/1/N:21,22,1,26,2,24,9,3,4,8,5,6,7,27,11,23,10,25,15,12,16,13,14,18,17,19,20,31,28,29,30,37,38,39,40,41,42,43,44,45,32,33,34,35,36/E:(1,2)(8,9)(11,12)(32,33,34)(35,36,37)(38,39,40)(43,44)/F:21,22,1,26,2,24,9,3,4,8,5,6,7,27,11,23,10,25,15,12,16,13,14,18,17,19,20,31,28,29,30,37,38,39,40,41,42,43,44,45,32,33,35,34,36/E:(1,2)(8,9)(11,12)(32,33,34)(35,36,37)(38,39,40)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;s1;;;s3d4;s5d6;s7d10;s2d11;s8;s10d16;d9s11;;;;;s12s19;s15;s16;s24;s26;s13;s14;s17;s20s21s22;s19s25s27;d19;d20;s20;s18s31;s28;s28;s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;/rC:-.8675,.4975,0;;7.7914,-1.51,0;6.9217,-3.0113,0;8.6612,-2.0139,0;7.7915,-3.5152,0;5.1946,-5.7588,0;5.196,-4.7588,0;-.8675,1.5027,0;3.4595,-5.7614,0;.8675,1.5027,0;6.926,-2.0113,0;8.6656,-3.019,0;4.3307,-6.2627,0;.8675,.4975,0;4.3247,-4.2575,0;3.452,-4.7563,0;0,2.0104,0;5.1954,-1.0088,0;-1.7321,4.0104,0;-.366,4.3764,0;-1.366,2.6444,0;6.0607,-1.51,0;1.7328,-.0038,0;4.3272,-2.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;9.5309,-3.5203,0;4.3337,-7.2627,0;2.5852,-4.2576,0;-.866,3.5104,0;4.3287,-1.5075,0;5.1969,-.0088,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;10.0322,-2.655,0;9.0297,-4.3856,0;10.3962,-4.0215,0;3.3337,-7.2656,0;5.3337,-7.2597,0;4.3366,-8.2627,0;3.0839,-3.3908,0;2.0865,-5.1243,0;1.7185,-3.7589,0;-1.3001,.2469,0;0,-.5,0;7.7914,-1.01,0;6.488,-3.2601,0;9.0938,-1.7632,0;7.7893,-4.0152,0;5.628,-6.0082,0;5.629,-4.5088,0;-1.3012,1.7514,0;3.0276,-6.0133,0;1.3012,1.7514,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;5.8101,-1.9427,0;6.3114,-1.0774,0;1.9834,.4289,0;1.4822,-.4364,0;3.8272,-2.5068,0;4.8272,-2.5082,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-3.0311,3.7604,0;
Duplicates	CHEMBL102004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102004.sdf