CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110408_s0 (11252)

Formula C₂₉H₂₉F₃N₂O₄

MW 526.56

InChIKey FPGBQKOCQJXRCD-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 7.1365

PSA 85.45

MR 137.784

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.03527

PM7_Total_Energy_ev -6902.79637

PM7_Electronic_Energy_ev -64569.13271

PM7_Dipole_Debye 5.87675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 479.01

PM7_COSMO_Volue_cubic_ang 630.3

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.5713010415397735

OPENEYE_Name (2~{R})-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-[2-(2-pyridyl)ethyl]phenyl]acetic acid

SMILES c1ccnc(c1)CCc2ccc(cc2)C(C(=O)O)Oc3c(cc4c(c3CCC)onc4C(F)(F)F)CCC

Canonical_SMILES CCCc1cc2c(c(c1O[C@H](c1ccc(cc1)CCc1ccccn1)C(=O)O)CCC)onc2C(F)(F)F

InChI 1/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)/t25-/m1/s1

AuxInfo 1/1/N:20,21,26,27,1,2,23,24,7,3,4,22,5,6,25,9,8,11,12,13,17,14,10,16,28,15,18,19,29,36,37,38,30,31,32,34,35,33/E:(10,11)(13,14)(30,31,32)(35,36)/F:20,21,26,27,1,2,23,24,7,3,4,22,5,6,25,9,8,11,12,13,17,14,10,16,28,15,18,19,29,36,37,38,30,31,34,32,35,33/E:(10,11)(13,14)(30,31,32)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;d8;s3d4;s5d6;s8;;s10d14;d13s14;d7;s10;;;;s11;s13;s14;s17s22;s20s23;s21s24;s12s19;s18;d9s17;d18;d19;s15s31;s19;s16s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;/rC:-.673,11.1393,0;-1.5376,11.6419,0;-2.398,6.1367,0;-.663,6.1418,0;-2.3951,5.1315,0;-.6601,5.1366,0;-.6701,10.1393,0;.868,-.4979,0;-2.4081,11.1393,0;1.736,-.0013,0;-1.5319,6.6368,0;-1.5261,4.6264,0;;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;-1.5407,9.6368,0;2.6938,-.3126,0;-2.521,2.8735,0;-2.596,-1.5036,0;2.868,3.2637,0;-1.5349,7.6368,0;-.8653,-.5012,0;.868,3.2637,0;-1.5378,8.6368,0;-1.7306,-1.0024,0;1.868,3.2637,0;-1.521,2.8764,0;3.0028,-1.2637,0;-2.4141,10.1342,0;3.2858,.5022,0;-3.0235,3.738,0;2.6938,1.3168,0;-3.0185,2.006,0;-1.5181,1.8764,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;-.24,11.3893,0;-1.5368,12.1419,0;-2.8314,6.3861,0;-.2311,6.3937,0;-2.8281,4.8816,0;-.2256,4.8891,0;-.2368,9.8899,0;.8677,-.9979,0;-2.8404,11.3906,0;-2.8466,-1.071,0;-2.3454,-1.9363,0;-3.0286,-1.7542,0;2.868,3.7637,0;2.868,2.7637,0;3.368,3.2637,0;-1.0349,7.6382,0;-2.0349,7.6353,0;-.6147,-.9339,0;-1.1159,-.0686,0;.868,3.7637,0;.368,3.2637,0;-2.0378,8.6353,0;-1.0378,8.6382,0;-1.9813,-.5698,0;-1.48,-1.4351,0;1.868,2.7637,0;1.868,3.7637,0;-1.021,2.8778,0;-3.5185,2.0045,0;

Duplicates CHEMBL110408_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110408_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110408_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110408_s0.sdf

Formula	C₂₉H₂₉F₃N₂O₄
MW	526.56
InChIKey	FPGBQKOCQJXRCD-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	7.1365
PSA	85.45
MR	137.784
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.03527
PM7_Total_Energy_ev	-6902.79637
PM7_Electronic_Energy_ev	-64569.13271
PM7_Dipole_Debye	5.87675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	479.01
PM7_COSMO_Volue_cubic_ang	630.3
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.5713010415397735
OPENEYE_Name	(2~{R})-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-[2-(2-pyridyl)ethyl]phenyl]acetic acid
SMILES	c1ccnc(c1)CCc2ccc(cc2)C(C(=O)O)Oc3c(cc4c(c3CCC)onc4C(F)(F)F)CCC
Canonical_SMILES	CCCc1cc2c(c(c1O[C@H](c1ccc(cc1)CCc1ccccn1)C(=O)O)CCC)onc2C(F)(F)F
InChI	1/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)/t25-/m1/s1
AuxInfo	1/1/N:20,21,26,27,1,2,23,24,7,3,4,22,5,6,25,9,8,11,12,13,17,14,10,16,28,15,18,19,29,36,37,38,30,31,32,34,35,33/E:(10,11)(13,14)(30,31,32)(35,36)/F:20,21,26,27,1,2,23,24,7,3,4,22,5,6,25,9,8,11,12,13,17,14,10,16,28,15,18,19,29,36,37,38,30,31,34,32,35,33/E:(10,11)(13,14)(30,31,32)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;d8;s3d4;s5d6;s8;;s10d14;d13s14;d7;s10;;;;s11;s13;s14;s17s22;s20s23;s21s24;s12s19;s18;d9s17;d18;d19;s15s31;s19;s16s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;/rC:-.673,11.1393,0;-1.5376,11.6419,0;-2.398,6.1367,0;-.663,6.1418,0;-2.3951,5.1315,0;-.6601,5.1366,0;-.6701,10.1393,0;.868,-.4979,0;-2.4081,11.1393,0;1.736,-.0013,0;-1.5319,6.6368,0;-1.5261,4.6264,0;;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;-1.5407,9.6368,0;2.6938,-.3126,0;-2.521,2.8735,0;-2.596,-1.5036,0;2.868,3.2637,0;-1.5349,7.6368,0;-.8653,-.5012,0;.868,3.2637,0;-1.5378,8.6368,0;-1.7306,-1.0024,0;1.868,3.2637,0;-1.521,2.8764,0;3.0028,-1.2637,0;-2.4141,10.1342,0;3.2858,.5022,0;-3.0235,3.738,0;2.6938,1.3168,0;-3.0185,2.006,0;-1.5181,1.8764,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;-.24,11.3893,0;-1.5368,12.1419,0;-2.8314,6.3861,0;-.2311,6.3937,0;-2.8281,4.8816,0;-.2256,4.8891,0;-.2368,9.8899,0;.8677,-.9979,0;-2.8404,11.3906,0;-2.8466,-1.071,0;-2.3454,-1.9363,0;-3.0286,-1.7542,0;2.868,3.7637,0;2.868,2.7637,0;3.368,3.2637,0;-1.0349,7.6382,0;-2.0349,7.6353,0;-.6147,-.9339,0;-1.1159,-.0686,0;.868,3.7637,0;.368,3.2637,0;-2.0378,8.6353,0;-1.0378,8.6382,0;-1.9813,-.5698,0;-1.48,-1.4351,0;1.868,2.7637,0;1.868,3.7637,0;-1.021,2.8778,0;-3.5185,2.0045,0;
Duplicates	CHEMBL110408_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110408_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110408_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110408_s0.sdf