CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101123 (1196)

Formula C₃₃H₂₉F₆N₃O₅

MW 661.61

InChIKey XMGJEASDMJAFLB-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.52

logP 8.1732

PSA 105.76

MR 158.143

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.7854

PM7_Total_Energy_ev -9272.02305

PM7_Electronic_Energy_ev -91646.38557

PM7_Dipole_Debye 3.03062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.745

PM7_COSMO_Area_square_ang 532.47

PM7_COSMO_Volue_cubic_ang 748.01

PM7_Electron_Affinity_ev 1.745

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.65

PM7_Electronigativity_ev 5.65

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 4.087387964148528

OPENEYE_Name 2-[3-[3-[~{N}-[3,4-bis(trifluoromethyl)benzoyl]-2-cyclopropyl-3-(1,2,4-oxadiazol-3-yl)anilino]propyl]phenoxy]-2-methyl-propanoic acid

SMILES c1cc(c(c(c1)N(C(=O)c2ccc(c(c2)C(F)(F)F)C(F)(F)F)CCCc3cccc(c3)OC(C(=O)O)(C)C)C4CC4)c5ncon5

Canonical_SMILES O=C(N(c1cccc(c1C1CC1)c1nocn1)CCCc1cccc(c1)OC(C(=O)O)(C)C)c1ccc(c(c1)C(F)(F)F)C(F)(F)F

InChI 1/C33H29F6N3O5/c1-31(2,30(44)45)47-22-8-3-6-19(16-22)7-5-15-42(26-10-4-9-23(27(26)20-11-12-20)28-40-18-46-41-28)29(43)21-13-14-24(32(34,35)36)25(17-21)33(37,38)39/h3-4,6,8-10,13-14,16-18,20H,5,7,11-12,15H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C33H29F6N3O5/c1-31(2,30(44)45)47-22-8-3-6-19(16-22)7-5-15-42(26-10-4-9-23(27(26)20-11-12-20)28-40-18-46-41-28)29(43)21-13-14-24(32(34,35)36)25(17-21)33(37,38)39/h3-4,6,8-10,13-14,16-18,20H,5,7,11-12,15H2,1-2H3,(H,44,45)

AuxInfo 1/1/N:26,27,2,1,29,5,28,8,3,7,23,24,4,6,30,10,9,11,15,25,13,19,12,16,17,18,14,20,21,22,33,31,32,42,43,44,45,46,47,34,35,36,37,38,40,39,41/E:(1,2)(11,12)(34,35,36)(37,38,39)(44,45)/F:26,27,2,1,29,5,28,8,3,7,23,24,4,6,30,10,9,11,15,25,13,19,12,16,17,18,14,20,21,22,33,31,32,42,43,44,45,46,47,34,35,36,37,40,38,39,41/E:(1,2)(11,12)(34,35,36)(37,38,39)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;;;s3;s4d9;d12;s5d10;s6;s9d16;d7s14;d8s10;s12;s13;;;s23;s14s23s24;;;s15;s28;s29;s16;s17;s22s26s27;d11s20;d20;s18s21s30;d21;d22;s11s35;s22;s19s33;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s40;/rC:1.2037,-3.143,0;5.0725,3.3516,0;.6204,-2.3307,0;6.3522,-1.7444,0;4.6673,2.4373,0;7.3465,-1.6381,0;2.2037,-3.0406,0;6.0723,3.4554,0;6.5315,-3.4702,0;6.2516,1.7297,0;-1.308,.9518,0;1.0269,-1.417,0;5.9417,-2.6563,0;2.0269,-1.3146,0;5.2518,1.6259,0;7.9364,-2.4521,0;7.5319,-3.3722,0;2.6203,-2.1259,0;6.6669,2.645,0;;4.2008,-2.8346,0;9.5812,1.2064,0;1.603,.1597,0;2.5015,.5986,0;2.4334,-.4009,0;9.8041,2.603,0;8.1847,1.4293,0;4.8426,.7134,0;4.4335,-.1991,0;4.0243,-1.1115,0;9.6765,-2.2661,0;8.5588,-4.7893,0;8.9944,2.0161,0;-1.0015,0,0;.3118,.9518,0;3.6151,-2.024,0;3.7916,-3.747,0;10.5758,1.3098,0;-.5007,1.5426,0;9.1734,.2934,0;8.4076,2.8259,0;9.5702,-1.2718,0;9.7827,-3.2605,0;10.6708,-2.1599,0;9.3685,-4.2024,0;7.7491,-5.3761,0;9.1456,-5.599,0;.9984,-3.5989,0;4.7785,3.756,0;.123,-2.3816,0;6.0587,-1.3395,0;4.17,2.3857,0;7.5498,-1.1813,0;2.4953,-3.4467,0;6.2749,3.9126,0;6.3262,-3.9261,0;6.5438,1.324,0;-1.7836,1.1061,0;1.309,.5641,0;1.2556,-.2,0;2.9987,.6516,0;2.3632,1.0791,0;2.9186,-.5214,0;10.0975,2.1981,0;9.5107,3.0078,0;10.209,2.8964,0;7.8913,1.8342,0;8.4781,1.0245,0;7.7798,1.1359,0;5.2988,.5088,0;4.3864,.918,0;4.8897,-.4036,0;3.9772,.0055,0;4.4805,-1.3161,0;3.5681,-.9069,0;9.4668,-.1115,0;

Duplicates CHEMBL101123

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101123.sdf

Formula	C₃₃H₂₉F₆N₃O₅
MW	661.61
InChIKey	XMGJEASDMJAFLB-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.52
logP	8.1732
PSA	105.76
MR	158.143
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.7854
PM7_Total_Energy_ev	-9272.02305
PM7_Electronic_Energy_ev	-91646.38557
PM7_Dipole_Debye	3.03062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.745
PM7_COSMO_Area_square_ang	532.47
PM7_COSMO_Volue_cubic_ang	748.01
PM7_Electron_Affinity_ev	1.745
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.65
PM7_Electronigativity_ev	5.65
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	4.087387964148528
OPENEYE_Name	2-[3-[3-[~{N}-[3,4-bis(trifluoromethyl)benzoyl]-2-cyclopropyl-3-(1,2,4-oxadiazol-3-yl)anilino]propyl]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(c(c(c1)N(C(=O)c2ccc(c(c2)C(F)(F)F)C(F)(F)F)CCCc3cccc(c3)OC(C(=O)O)(C)C)C4CC4)c5ncon5
Canonical_SMILES	O=C(N(c1cccc(c1C1CC1)c1nocn1)CCCc1cccc(c1)OC(C(=O)O)(C)C)c1ccc(c(c1)C(F)(F)F)C(F)(F)F
InChI	1/C33H29F6N3O5/c1-31(2,30(44)45)47-22-8-3-6-19(16-22)7-5-15-42(26-10-4-9-23(27(26)20-11-12-20)28-40-18-46-41-28)29(43)21-13-14-24(32(34,35)36)25(17-21)33(37,38)39/h3-4,6,8-10,13-14,16-18,20H,5,7,11-12,15H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C33H29F6N3O5/c1-31(2,30(44)45)47-22-8-3-6-19(16-22)7-5-15-42(26-10-4-9-23(27(26)20-11-12-20)28-40-18-46-41-28)29(43)21-13-14-24(32(34,35)36)25(17-21)33(37,38)39/h3-4,6,8-10,13-14,16-18,20H,5,7,11-12,15H2,1-2H3,(H,44,45)
AuxInfo	1/1/N:26,27,2,1,29,5,28,8,3,7,23,24,4,6,30,10,9,11,15,25,13,19,12,16,17,18,14,20,21,22,33,31,32,42,43,44,45,46,47,34,35,36,37,38,40,39,41/E:(1,2)(11,12)(34,35,36)(37,38,39)(44,45)/F:26,27,2,1,29,5,28,8,3,7,23,24,4,6,30,10,9,11,15,25,13,19,12,16,17,18,14,20,21,22,33,31,32,42,43,44,45,46,47,34,35,36,37,40,38,39,41/E:(1,2)(11,12)(34,35,36)(37,38,39)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;;;s3;s4d9;d12;s5d10;s6;s9d16;d7s14;d8s10;s12;s13;;;s23;s14s23s24;;;s15;s28;s29;s16;s17;s22s26s27;d11s20;d20;s18s21s30;d21;d22;s11s35;s22;s19s33;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s40;/rC:1.2037,-3.143,0;5.0725,3.3516,0;.6204,-2.3307,0;6.3522,-1.7444,0;4.6673,2.4373,0;7.3465,-1.6381,0;2.2037,-3.0406,0;6.0723,3.4554,0;6.5315,-3.4702,0;6.2516,1.7297,0;-1.308,.9518,0;1.0269,-1.417,0;5.9417,-2.6563,0;2.0269,-1.3146,0;5.2518,1.6259,0;7.9364,-2.4521,0;7.5319,-3.3722,0;2.6203,-2.1259,0;6.6669,2.645,0;;4.2008,-2.8346,0;9.5812,1.2064,0;1.603,.1597,0;2.5015,.5986,0;2.4334,-.4009,0;9.8041,2.603,0;8.1847,1.4293,0;4.8426,.7134,0;4.4335,-.1991,0;4.0243,-1.1115,0;9.6765,-2.2661,0;8.5588,-4.7893,0;8.9944,2.0161,0;-1.0015,0,0;.3118,.9518,0;3.6151,-2.024,0;3.7916,-3.747,0;10.5758,1.3098,0;-.5007,1.5426,0;9.1734,.2934,0;8.4076,2.8259,0;9.5702,-1.2718,0;9.7827,-3.2605,0;10.6708,-2.1599,0;9.3685,-4.2024,0;7.7491,-5.3761,0;9.1456,-5.599,0;.9984,-3.5989,0;4.7785,3.756,0;.123,-2.3816,0;6.0587,-1.3395,0;4.17,2.3857,0;7.5498,-1.1813,0;2.4953,-3.4467,0;6.2749,3.9126,0;6.3262,-3.9261,0;6.5438,1.324,0;-1.7836,1.1061,0;1.309,.5641,0;1.2556,-.2,0;2.9987,.6516,0;2.3632,1.0791,0;2.9186,-.5214,0;10.0975,2.1981,0;9.5107,3.0078,0;10.209,2.8964,0;7.8913,1.8342,0;8.4781,1.0245,0;7.7798,1.1359,0;5.2988,.5088,0;4.3864,.918,0;4.8897,-.4036,0;3.9772,.0055,0;4.4805,-1.3161,0;3.5681,-.9069,0;9.4668,-.1115,0;
Duplicates	CHEMBL101123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101123.sdf