CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189121_p7 (2531164)

Formula C₂₉H₂₃F₉N₅O₃

MW 660.53

InChIKey ASCJXAWROASUNR-QIGKJUMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 6.8253

PSA 85.79

MR 150.839

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.15106

PM7_Total_Energy_ev -9872.2362

PM7_Electronic_Energy_ev -78151.92789

PM7_Dipole_Debye 22.54413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.18

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 586.33

PM7_COSMO_Volue_cubic_ang 687.8

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 12.18

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -8.2005

PM7_Electronigativity_ev 8.2005

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 8.449327836411609

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-4-ium-1-yl]methanone

SMILES c1cc(cc(c1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](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)N1CC[NH+](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/p+1/fC29H23F9N5O3/h42H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.9413,5.6104,0;;-3.3493,6.5234,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;-4.9355,5.8202,0;.8675,1.5027,0;-3.5335,4.7981,0;.8675,.4975,0;5.9302,3.7062,0;-4.3433,6.6324,0;-4.5336,4.8989,0;6.6169,5.5957,0;-.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;5.5886,2.7664,0;6.3153,7.3013,0;-4.7473,7.5472,0;-5.1227,4.0908,0;5.6722,8.067,0;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;6.9585,6.5356,0;-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;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-2.4441,5.558,0;0,-.5,0;-3.0547,6.9274,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-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;6.0585,2.5956,0;5.1187,2.9372,0;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;

Duplicates CHEMBL5189121_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p7.sdf

Formula	C₂₉H₂₃F₉N₅O₃
MW	660.53
InChIKey	ASCJXAWROASUNR-QIGKJUMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	6.8253
PSA	85.79
MR	150.839
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.15106
PM7_Total_Energy_ev	-9872.2362
PM7_Electronic_Energy_ev	-78151.92789
PM7_Dipole_Debye	22.54413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.18
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	586.33
PM7_COSMO_Volue_cubic_ang	687.8
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	12.18
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-8.2005
PM7_Electronigativity_ev	8.2005
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	8.449327836411609
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-4-ium-1-yl]methanone
SMILES	c1cc(cc(c1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](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)N1CC[NH+](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/p+1/fC29H23F9N5O3/h42H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.9413,5.6104,0;;-3.3493,6.5234,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;-4.9355,5.8202,0;.8675,1.5027,0;-3.5335,4.7981,0;.8675,.4975,0;5.9302,3.7062,0;-4.3433,6.6324,0;-4.5336,4.8989,0;6.6169,5.5957,0;-.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;5.5886,2.7664,0;6.3153,7.3013,0;-4.7473,7.5472,0;-5.1227,4.0908,0;5.6722,8.067,0;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;6.9585,6.5356,0;-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;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-2.4441,5.558,0;0,-.5,0;-3.0547,6.9274,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-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;6.0585,2.5956,0;5.1187,2.9372,0;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;
Duplicates	CHEMBL5189121_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189121_p7.sdf