CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189121_p0 (2531163)

Formula C₂₉H₂₂F₉N₅O₃

MW 659.52

InChIKey ASCJXAWROASUNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 6.6111

PSA 84.59

MR 149.876

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.12299

PM7_Total_Energy_ev -9865.21087

PM7_Electronic_Energy_ev -77448.07187

PM7_Dipole_Debye 2.53657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 585.52

PM7_COSMO_Volue_cubic_ang 680.12

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -5.65

PM7_Electronigativity_ev 5.65

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 4.331411126187246

OPENEYE_Name [6-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

SMILES c1cc(cc(c1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)OCC(F)(F)F)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1C(F)(F)F)C(F)(F)F)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C29H22F9N5O3/c30-27(31,32)16-45-20-5-1-17(2-6-20)15-42-9-11-43(12-10-42)26(44)18-3-8-23(39-14-18)25-40-24(41-46-25)21-7-4-19(28(33,34)35)13-22(21)29(36,37)38/h1-8,13-14H,9-12,15-16H2

InChI_3D 1S/C29H22F9N5O3/c30-27(31,32)16-45-20-5-1-17(2-6-20)15-42-9-11-43(12-10-42)26(44)18-3-8-23(39-14-18)25-40-24(41-46-25)21-7-4-19(28(33,34)35)13-22(21)29(36,37)38/h1-8,13-14H,9-12,15-16H2

AuxInfo 1/0/N:4,5,2,3,6,7,1,8,23,24,21,22,9,10,25,26,13,12,14,16,11,15,17,18,19,20,29,27,28,44,45,46,38,39,40,41,42,43,30,31,32,34,33,35,37,36/E:(1,2)(5,6)(9,10)(11,12)(30,31,32)(33,34,35)(36,37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2d10;s4d5;s3d9;s9d11;s6d7;s8;s11;s17;s12;;;s21;s22;s13;;s14;s15;s26;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s32;s16s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.9413,5.6104,0;;-3.3493,6.5234,0;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;-4.9355,5.8202,0;.8675,1.5027,0;-3.5335,4.7981,0;.8675,.4975,0;6.7244,2.1191,0;-4.3433,6.6324,0;-4.5336,4.8989,0;8.4669,3.1218,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.8576,1.6204,0;9.3351,4.6205,0;-4.7473,7.5472,0;-5.1227,4.0908,0;9.3365,5.6205,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;9.3336,3.6205,0;-5.662,7.1433,0;-3.8325,7.9512,0;-5.1512,8.462,0;-4.3146,3.5017,0;-5.9307,4.6799,0;-5.7118,3.2828,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-2.4441,5.558,0;0,-.5,0;-3.0547,6.9274,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;-5.4325,5.8747,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.107,1.187,0;5.6082,2.0537,0;9.8351,4.6198,0;8.8351,4.6212,0;

Duplicates CHEMBL5189121_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p0.sdf

Formula	C₂₉H₂₂F₉N₅O₃
MW	659.52
InChIKey	ASCJXAWROASUNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	6.6111
PSA	84.59
MR	149.876
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.12299
PM7_Total_Energy_ev	-9865.21087
PM7_Electronic_Energy_ev	-77448.07187
PM7_Dipole_Debye	2.53657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	585.52
PM7_COSMO_Volue_cubic_ang	680.12
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-5.65
PM7_Electronigativity_ev	5.65
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	4.331411126187246
OPENEYE_Name	[6-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILES	c1cc(cc(c1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)OCC(F)(F)F)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1C(F)(F)F)C(F)(F)F)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C29H22F9N5O3/c30-27(31,32)16-45-20-5-1-17(2-6-20)15-42-9-11-43(12-10-42)26(44)18-3-8-23(39-14-18)25-40-24(41-46-25)21-7-4-19(28(33,34)35)13-22(21)29(36,37)38/h1-8,13-14H,9-12,15-16H2
InChI_3D	1S/C29H22F9N5O3/c30-27(31,32)16-45-20-5-1-17(2-6-20)15-42-9-11-43(12-10-42)26(44)18-3-8-23(39-14-18)25-40-24(41-46-25)21-7-4-19(28(33,34)35)13-22(21)29(36,37)38/h1-8,13-14H,9-12,15-16H2
AuxInfo	1/0/N:4,5,2,3,6,7,1,8,23,24,21,22,9,10,25,26,13,12,14,16,11,15,17,18,19,20,29,27,28,44,45,46,38,39,40,41,42,43,30,31,32,34,33,35,37,36/E:(1,2)(5,6)(9,10)(11,12)(30,31,32)(33,34,35)(36,37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2d10;s4d5;s3d9;s9d11;s6d7;s8;s11;s17;s12;;;s21;s22;s13;;s14;s15;s26;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s32;s16s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.9413,5.6104,0;;-3.3493,6.5234,0;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;-4.9355,5.8202,0;.8675,1.5027,0;-3.5335,4.7981,0;.8675,.4975,0;6.7244,2.1191,0;-4.3433,6.6324,0;-4.5336,4.8989,0;8.4669,3.1218,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.8576,1.6204,0;9.3351,4.6205,0;-4.7473,7.5472,0;-5.1227,4.0908,0;9.3365,5.6205,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;9.3336,3.6205,0;-5.662,7.1433,0;-3.8325,7.9512,0;-5.1512,8.462,0;-4.3146,3.5017,0;-5.9307,4.6799,0;-5.7118,3.2828,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-2.4441,5.558,0;0,-.5,0;-3.0547,6.9274,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;-5.4325,5.8747,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.107,1.187,0;5.6082,2.0537,0;9.8351,4.6198,0;8.8351,4.6212,0;
Duplicates	CHEMBL5189121_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p0.sdf