CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199802_p7 (2542798)

Formula C₂₇H₂₄F₄N₅O₃

MW 542.52

InChIKey PHWWEZQPMMZLFE-UEFPVMLWNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 67

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 1

XLogP3 0

XLogP 4.19

logP 4.9268

PSA 85.79

MR 140.793

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.28865

PM7_Total_Energy_ev -7310.56242

PM7_Electronic_Energy_ev -56924.54101

PM7_Dipole_Debye 16.19817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.334

PM7_LUMO_Energy_ev -4.223

PM7_COSMO_Area_square_ang 527.93

PM7_COSMO_Volue_cubic_ang 601.75

PM7_Electron_Affinity_ev 4.223

PM7_Ionization_Energy_ev 11.334

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -7.7785

PM7_Electronigativity_ev 7.7785

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 8.50865732667698

OPENEYE_Name [6-[3-(3-fluorophenyl)-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(c1)F)c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F

Canonical_SMILES Fc1cccc(c1)c1noc(n1)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C27H23F4N5O3/c28-21-3-1-2-19(14-21)24-33-25(39-34-24)23-9-6-20(15-32-23)26(37)36-12-10-35(11-13-36)16-18-4-7-22(8-5-18)38-17-27(29,30)31/h1-9,14-15H,10-13,16-17H2/p+1/fC27H24F4N5O3/h35H/q+1

InChI_3D 1S/C27H23F4N5O3/c28-21-3-1-2-19(14-21)24-33-25(39-34-24)23-9-6-20(15-32-23)26(37)36-12-10-35(11-13-36)16-18-4-7-22(8-5-18)38-17-27(29,30)31/h1-9,14-15H,10-13,16-17H2/p+1

AuxInfo 1/1/N:1,2,8,4,5,3,6,7,9,23,24,21,22,10,11,25,26,14,12,13,16,15,17,18,19,20,27,36,37,38,39,28,29,30,32,31,33,35,34/E:(4,5)(7,8)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s2d10;s3d11;s4d5;s6d7;d8s10;s9;s12;s17;s13;;;s21;s22;s14;;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s30;s15s26;s16;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-4.634,5.1292,0;-4.2221,4.218,0;;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-4.0454,5.9441,0;-.8675,.4975,0;-2.639,4.9282,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-3.0449,5.8477,0;-.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;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;-2.4594,6.6584,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-5.1315,5.1794,0;-4.5148,3.8127,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-4.2514,6.3997,0;-1.3001,.2469,0;-2.1417,4.8759,0;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 CHEMBL5199802_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.sdf

Formula	C₂₇H₂₄F₄N₅O₃
MW	542.52
InChIKey	PHWWEZQPMMZLFE-UEFPVMLWNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	67
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	1
XLogP3	0
XLogP	4.19
logP	4.9268
PSA	85.79
MR	140.793
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.28865
PM7_Total_Energy_ev	-7310.56242
PM7_Electronic_Energy_ev	-56924.54101
PM7_Dipole_Debye	16.19817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.334
PM7_LUMO_Energy_ev	-4.223
PM7_COSMO_Area_square_ang	527.93
PM7_COSMO_Volue_cubic_ang	601.75
PM7_Electron_Affinity_ev	4.223
PM7_Ionization_Energy_ev	11.334
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-7.7785
PM7_Electronigativity_ev	7.7785
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	8.50865732667698
OPENEYE_Name	[6-[3-(3-fluorophenyl)-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(c1)F)c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F
Canonical_SMILES	Fc1cccc(c1)c1noc(n1)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C27H23F4N5O3/c28-21-3-1-2-19(14-21)24-33-25(39-34-24)23-9-6-20(15-32-23)26(37)36-12-10-35(11-13-36)16-18-4-7-22(8-5-18)38-17-27(29,30)31/h1-9,14-15H,10-13,16-17H2/p+1/fC27H24F4N5O3/h35H/q+1
InChI_3D	1S/C27H23F4N5O3/c28-21-3-1-2-19(14-21)24-33-25(39-34-24)23-9-6-20(15-32-23)26(37)36-12-10-35(11-13-36)16-18-4-7-22(8-5-18)38-17-27(29,30)31/h1-9,14-15H,10-13,16-17H2/p+1
AuxInfo	1/1/N:1,2,8,4,5,3,6,7,9,23,24,21,22,10,11,25,26,14,12,13,16,15,17,18,19,20,27,36,37,38,39,28,29,30,32,31,33,35,34/E:(4,5)(7,8)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s2d10;s3d11;s4d5;s6d7;d8s10;s9;s12;s17;s13;;;s21;s22;s14;;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s30;s15s26;s16;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-4.634,5.1292,0;-4.2221,4.218,0;;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-4.0454,5.9441,0;-.8675,.4975,0;-2.639,4.9282,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-3.0449,5.8477,0;-.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;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;-2.4594,6.6584,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-5.1315,5.1794,0;-4.5148,3.8127,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-4.2514,6.3997,0;-1.3001,.2469,0;-2.1417,4.8759,0;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	CHEMBL5199802_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.sdf