CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199234_p7 (2542190)

Formula C₂₈H₂₃F₇N₅O₃

MW 610.52

InChIKey VOYQBAQVQFBLEW-BBPPVTCTNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 70

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 5.1

logP 5.9456

PSA 85.79

MR 145.795

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.3479

PM7_Total_Energy_ev -8817.51434

PM7_Electronic_Energy_ev -67383.27813

PM7_Dipole_Debye 25.06806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.868

PM7_LUMO_Energy_ev -4.282

PM7_COSMO_Area_square_ang 564.49

PM7_COSMO_Volue_cubic_ang 647.81

PM7_Electron_Affinity_ev 4.282

PM7_Ionization_Energy_ev 11.868

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -8.075

PM7_Electronigativity_ev 8.075

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 8.595521355127866

OPENEYE_Name [6-[3-[3-fluoro-4-(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(c(cc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)F)C(F)(F)F

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1ccc(c(c1)F)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2/p+1/fC28H23F7N5O3/h39H/q+1

InChI_3D 1S/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2/p+1

AuxInfo 1/1/N:4,5,1,2,6,7,3,8,23,24,21,22,9,10,25,26,13,11,12,15,14,16,17,18,19,20,28,27,37,41,42,43,38,39,40,29,30,31,33,32,34,36,35/E:(1,2)(5,6)(9,10)(11,12)(30,31,32)(33,34,35)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1d9;s2d10;s4d5;s3;s6d7;s9d14;s8;s11;s17;s12;;;s21;s22;s13;;s14;s26;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s15s26;s16;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:-4.2221,4.218,0;;-4.634,5.1292,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.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;-4.0454,5.9441,0;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;-4.4574,6.8553,0;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;-5.3686,6.4433,0;-3.5462,7.2673,0;-4.8694,7.7665,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.5148,3.8127,0;0,-.5,0;-5.1315,5.1794,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;-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 CHEMBL5199234_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p7.sdf

Formula	C₂₈H₂₃F₇N₅O₃
MW	610.52
InChIKey	VOYQBAQVQFBLEW-BBPPVTCTNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	70
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	5.1
logP	5.9456
PSA	85.79
MR	145.795
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.3479
PM7_Total_Energy_ev	-8817.51434
PM7_Electronic_Energy_ev	-67383.27813
PM7_Dipole_Debye	25.06806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.868
PM7_LUMO_Energy_ev	-4.282
PM7_COSMO_Area_square_ang	564.49
PM7_COSMO_Volue_cubic_ang	647.81
PM7_Electron_Affinity_ev	4.282
PM7_Ionization_Energy_ev	11.868
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-8.075
PM7_Electronigativity_ev	8.075
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	8.595521355127866
OPENEYE_Name	[6-[3-[3-fluoro-4-(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(c(cc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)F)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(c(c1)F)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2/p+1/fC28H23F7N5O3/h39H/q+1
InChI_3D	1S/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2/p+1
AuxInfo	1/1/N:4,5,1,2,6,7,3,8,23,24,21,22,9,10,25,26,13,11,12,15,14,16,17,18,19,20,28,27,37,41,42,43,38,39,40,29,30,31,33,32,34,36,35/E:(1,2)(5,6)(9,10)(11,12)(30,31,32)(33,34,35)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1d9;s2d10;s4d5;s3;s6d7;s9d14;s8;s11;s17;s12;;;s21;s22;s13;;s14;s26;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s15s26;s16;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:-4.2221,4.218,0;;-4.634,5.1292,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.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;-4.0454,5.9441,0;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;-4.4574,6.8553,0;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;-5.3686,6.4433,0;-3.5462,7.2673,0;-4.8694,7.7665,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.5148,3.8127,0;0,-.5,0;-5.1315,5.1794,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;-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	CHEMBL5199234_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p7.sdf