CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189078_p7 (2531111)

Formula C₃₁H₃₃F₃N₅O₃

MW 580.63

InChIKey PUGHTYOWECMIQH-LDVCPJDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

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 5.62

logP 6.0852

PSA 85.79

MR 160.105

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.17618

PM7_Total_Energy_ev -7458.42164

PM7_Electronic_Energy_ev -63350.78449

PM7_Dipole_Debye 17.23415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.773

PM7_LUMO_Energy_ev -4.169

PM7_COSMO_Area_square_ang 586.97

PM7_COSMO_Volue_cubic_ang 677.87

PM7_Electron_Affinity_ev 4.169

PM7_Ionization_Energy_ev 10.773

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -7.471

PM7_Electronigativity_ev 7.471

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 8.451823288915808

OPENEYE_Name [6-[3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]methanone

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)C(C)(C)C

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(C)(C)C)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C31H32F3N5O3/c1-30(2,3)24-9-6-22(7-10-24)27-36-28(42-37-27)26-13-8-23(18-35-26)29(40)39-16-14-38(15-17-39)19-21-4-11-25(12-5-21)41-20-31(32,33)34/h4-13,18H,14-17,19-20H2,1-3H3/p+1/fC31H33F3N5O3/h38H/q+1

InChI_3D 1S/C31H32F3N5O3/c1-30(2,3)24-9-6-22(7-10-24)27-36-28(42-37-27)26-13-8-23(18-35-26)29(40)39-16-14-38(15-17-39)19-21-4-11-25(12-5-21)41-20-31(32,33)34/h4-13,18H,14-17,19-20H2,1-3H3/p+1

AuxInfo 1/1/N:25,26,27,6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,28,29,14,12,13,15,16,17,18,19,20,30,31,40,41,42,32,33,34,36,35,37,39,38/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)(32,33,34)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;;;;s14;;s15s25s26s27;s29;s11d17;s18d19;d18;s20s21s22;s23s24s28;d20;s19s34;s16s29;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-4.0477,5.9488,0;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;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;5.5886,2.7664,0;6.3153,7.3013,0;-4.4556,6.8618,0;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;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;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;-5.1647,5.9974,0;-5.5726,6.9104,0;-5.8251,6.2499,0;-3.7466,7.7263,0;-3.3387,6.8133,0;-3.0861,7.4738,0;-5.3201,7.5709,0;-4.4071,7.9788,0;-5.0676,8.2314,0;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 CHEMBL5189078_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189078_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189078_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189078_p7.sdf

Formula	C₃₁H₃₃F₃N₅O₃
MW	580.63
InChIKey	PUGHTYOWECMIQH-LDVCPJDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
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	5.62
logP	6.0852
PSA	85.79
MR	160.105
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.17618
PM7_Total_Energy_ev	-7458.42164
PM7_Electronic_Energy_ev	-63350.78449
PM7_Dipole_Debye	17.23415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.773
PM7_LUMO_Energy_ev	-4.169
PM7_COSMO_Area_square_ang	586.97
PM7_COSMO_Volue_cubic_ang	677.87
PM7_Electron_Affinity_ev	4.169
PM7_Ionization_Energy_ev	10.773
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-7.471
PM7_Electronigativity_ev	7.471
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	8.451823288915808
OPENEYE_Name	[6-[3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(C)(C)C)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C31H32F3N5O3/c1-30(2,3)24-9-6-22(7-10-24)27-36-28(42-37-27)26-13-8-23(18-35-26)29(40)39-16-14-38(15-17-39)19-21-4-11-25(12-5-21)41-20-31(32,33)34/h4-13,18H,14-17,19-20H2,1-3H3/p+1/fC31H33F3N5O3/h38H/q+1
InChI_3D	1S/C31H32F3N5O3/c1-30(2,3)24-9-6-22(7-10-24)27-36-28(42-37-27)26-13-8-23(18-35-26)29(40)39-16-14-38(15-17-39)19-21-4-11-25(12-5-21)41-20-31(32,33)34/h4-13,18H,14-17,19-20H2,1-3H3/p+1
AuxInfo	1/1/N:25,26,27,6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,28,29,14,12,13,15,16,17,18,19,20,30,31,40,41,42,32,33,34,36,35,37,39,38/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)(32,33,34)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;;;;s14;;s15s25s26s27;s29;s11d17;s18d19;d18;s20s21s22;s23s24s28;d20;s19s34;s16s29;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-4.0477,5.9488,0;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;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;5.5886,2.7664,0;6.3153,7.3013,0;-4.4556,6.8618,0;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;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;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;-5.1647,5.9974,0;-5.5726,6.9104,0;-5.8251,6.2499,0;-3.7466,7.7263,0;-3.3387,6.8133,0;-3.0861,7.4738,0;-5.3201,7.5709,0;-4.4071,7.9788,0;-5.0676,8.2314,0;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	CHEMBL5189078_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189078_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189078_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189078_p7.sdf