CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112101 (13239)

Formula C₃₂H₂₂F₃N₃O₇

MW 617.54

InChIKey UBBYULUJHDIHFB-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.25

logP 6.7555

PSA 131.2

MR 159.045

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.57951

PM7_Total_Energy_ev -8248.45285

PM7_Electronic_Energy_ev -70643.02645

PM7_Dipole_Debye 2.29632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -1.95

PM7_COSMO_Area_square_ang 576.7

PM7_COSMO_Volue_cubic_ang 655.36

PM7_Electron_Affinity_ev 1.95

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 6.285

PM7_Global_Hardness_ev 3.1425

PM7_Global_Softness_ev 0.31821797931583135

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.785625

PM7_Electrophilicity_ev 4.1262619331742245

OPENEYE_Name 2-[4-(2-methoxyethylamino)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1cc2c(cc1c3ccc(cc3)OC(F)(F)F)nc(o2)c4cc(ccc4NCCOC)N5C(=O)c6ccc(cc6C5=O)C(=O)O

Canonical_SMILES COCCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccc(cc1)OC(F)(F)F)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O

InChI 1/C32H22F3N3O7/c1-43-13-12-36-25-10-6-20(38-29(39)22-9-4-19(31(41)42)14-23(22)30(38)40)16-24(25)28-37-26-15-18(5-11-27(26)44-28)17-2-7-21(8-3-17)45-32(33,34)35/h2-11,14-16,36H,12-13H2,1H3,(H,41,42)/f/h41H

InChI_3D 1S/C32H22F3N3O7/c1-43-13-12-36-25-10-6-20(38-29(39)22-9-4-19(31(41)42)14-23(22)30(38)40)16-24(25)28-37-26-15-18(5-11-27(26)44-28)17-2-7-21(8-3-17)45-32(33,34)35/h2-11,14-16,36H,12-13H2,1H3,(H,41,42)

AuxInfo 1/1/N:29,2,3,5,1,6,9,10,4,7,8,30,31,13,11,12,14,15,19,21,24,17,18,16,22,20,23,25,26,27,28,32,43,44,45,35,33,34,36,37,38,40,42,39,41/E:(2,3)(7,8)(33,34,35)(41,42)/F:29,2,3,5,1,6,9,10,4,7,8,30,31,13,11,12,14,15,19,21,24,17,18,16,22,20,23,25,26,27,28,32,43,44,45,35,33,34,36,37,40,38,42,39,41/E:(2,3)(7,8)(33,34,35)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;;d6;d1;d2;s3;;;;s2d3;s1d11s14;s12;s4;s13d17;s5d13;s11;s6d12;s7d16;s8d20;s9d10;s16;s17;s18;s19;;;s30;;s20d25;s21s26s27;s22s30;d26;d27;d28;s23s25;s28;s24s32;s29s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;s30;s30;s31;s31;s35;s40;/rC:0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;8.3634,3.8363,0;8.3546,4.8419,0;6.2909,.5114,0;5.791,-.3606,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;4.7858,1.3744,0;6.6183,4.837,0;-.8653,-.5013,0;;4.2858,.5024,0;7.491,3.336,0;6.6174,3.8369,0;7.482,5.3423,0;1.736,-.0012,0;5.7858,1.3745,0;4.7859,-.3696,0;1.736,1.0058,0;-2.6049,-1.509,0;3.2858,.5023,0;7.2843,2.3504,0;5.8709,3.1609,0;7.4777,6.3423,0;6.2989,-4.6952,0;4.7911,-2.1016,0;5.2937,-2.9661,0;-4.1177,-3.3862,0;2.6938,-.3125,0;6.2832,2.242,0;4.2885,-1.2371,0;7.9556,1.6092,0;4.8921,3.366,0;8.3415,6.846,0;2.6938,1.3169,0;6.6095,6.8385,0;-4.1192,-2.3862,0;5.7963,-3.8306,0;-3.1177,-3.3847,0;-5.1177,-3.3876,0;-4.1163,-4.3862,0;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;8.7971,3.5876,0;8.7861,5.0945,0;6.7909,.5137,0;6.0435,-.7921,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;4.5351,1.807,0;6.1847,5.0859,0;6.7311,-4.4439,0;5.8666,-4.9465,0;6.5502,-5.1274,0;4.3588,-2.3529,0;5.2233,-1.8503,0;5.7259,-2.7148,0;4.8614,-3.2174,0;3.7885,-1.2386,0;6.6073,7.3385,0;

Duplicates CHEMBL112101

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112101.sdf

Formula	C₃₂H₂₂F₃N₃O₇
MW	617.54
InChIKey	UBBYULUJHDIHFB-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.25
logP	6.7555
PSA	131.2
MR	159.045
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.57951
PM7_Total_Energy_ev	-8248.45285
PM7_Electronic_Energy_ev	-70643.02645
PM7_Dipole_Debye	2.29632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-1.95
PM7_COSMO_Area_square_ang	576.7
PM7_COSMO_Volue_cubic_ang	655.36
PM7_Electron_Affinity_ev	1.95
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	6.285
PM7_Global_Hardness_ev	3.1425
PM7_Global_Softness_ev	0.31821797931583135
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.785625
PM7_Electrophilicity_ev	4.1262619331742245
OPENEYE_Name	2-[4-(2-methoxyethylamino)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc2c(cc1c3ccc(cc3)OC(F)(F)F)nc(o2)c4cc(ccc4NCCOC)N5C(=O)c6ccc(cc6C5=O)C(=O)O
Canonical_SMILES	COCCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccc(cc1)OC(F)(F)F)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
InChI	1/C32H22F3N3O7/c1-43-13-12-36-25-10-6-20(38-29(39)22-9-4-19(31(41)42)14-23(22)30(38)40)16-24(25)28-37-26-15-18(5-11-27(26)44-28)17-2-7-21(8-3-17)45-32(33,34)35/h2-11,14-16,36H,12-13H2,1H3,(H,41,42)/f/h41H
InChI_3D	1S/C32H22F3N3O7/c1-43-13-12-36-25-10-6-20(38-29(39)22-9-4-19(31(41)42)14-23(22)30(38)40)16-24(25)28-37-26-15-18(5-11-27(26)44-28)17-2-7-21(8-3-17)45-32(33,34)35/h2-11,14-16,36H,12-13H2,1H3,(H,41,42)
AuxInfo	1/1/N:29,2,3,5,1,6,9,10,4,7,8,30,31,13,11,12,14,15,19,21,24,17,18,16,22,20,23,25,26,27,28,32,43,44,45,35,33,34,36,37,38,40,42,39,41/E:(2,3)(7,8)(33,34,35)(41,42)/F:29,2,3,5,1,6,9,10,4,7,8,30,31,13,11,12,14,15,19,21,24,17,18,16,22,20,23,25,26,27,28,32,43,44,45,35,33,34,36,37,40,38,42,39,41/E:(2,3)(7,8)(33,34,35)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;;d6;d1;d2;s3;;;;s2d3;s1d11s14;s12;s4;s13d17;s5d13;s11;s6d12;s7d16;s8d20;s9d10;s16;s17;s18;s19;;;s30;;s20d25;s21s26s27;s22s30;d26;d27;d28;s23s25;s28;s24s32;s29s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;s30;s30;s31;s31;s35;s40;/rC:0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;8.3634,3.8363,0;8.3546,4.8419,0;6.2909,.5114,0;5.791,-.3606,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;4.7858,1.3744,0;6.6183,4.837,0;-.8653,-.5013,0;;4.2858,.5024,0;7.491,3.336,0;6.6174,3.8369,0;7.482,5.3423,0;1.736,-.0012,0;5.7858,1.3745,0;4.7859,-.3696,0;1.736,1.0058,0;-2.6049,-1.509,0;3.2858,.5023,0;7.2843,2.3504,0;5.8709,3.1609,0;7.4777,6.3423,0;6.2989,-4.6952,0;4.7911,-2.1016,0;5.2937,-2.9661,0;-4.1177,-3.3862,0;2.6938,-.3125,0;6.2832,2.242,0;4.2885,-1.2371,0;7.9556,1.6092,0;4.8921,3.366,0;8.3415,6.846,0;2.6938,1.3169,0;6.6095,6.8385,0;-4.1192,-2.3862,0;5.7963,-3.8306,0;-3.1177,-3.3847,0;-5.1177,-3.3876,0;-4.1163,-4.3862,0;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;8.7971,3.5876,0;8.7861,5.0945,0;6.7909,.5137,0;6.0435,-.7921,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;4.5351,1.807,0;6.1847,5.0859,0;6.7311,-4.4439,0;5.8666,-4.9465,0;6.5502,-5.1274,0;4.3588,-2.3529,0;5.2233,-1.8503,0;5.7259,-2.7148,0;4.8614,-3.2174,0;3.7885,-1.2386,0;6.6073,7.3385,0;
Duplicates	CHEMBL112101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112101.sdf