CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188657_p7 (2530645)

Formula C₂₉H₂₃F₄N₆O₃

MW 579.54

InChIKey RUEZPWKOKPGZIV-VGUCLTSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 5.428

PSA 118.78

MR 146.816

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.87202

PM7_Total_Energy_ev -7729.06311

PM7_Electronic_Energy_ev -59565.60883

PM7_Dipole_Debye 46.93131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -4.578

PM7_COSMO_Area_square_ang 573.02

PM7_COSMO_Volue_cubic_ang 632.4

PM7_Electron_Affinity_ev 4.578

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 5.003

PM7_Global_Hardness_ev 2.5015

PM7_Global_Softness_ev 0.39976014391365183

PM7_Chemical_Potential_ev -7.0795

PM7_Electronigativity_ev 7.0795

PM7_Back_Donation_Energy_ev -0.625375

PM7_Electrophilicity_ev 10.017853337997202

OPENEYE_Name (3-fluorophenyl)methyl-[2-oxo-2-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]anilino]ethyl]ammonium

SMILES c1cc(cc(c1)F)C[NH2+]CC(=O)Nc2ccc(cc2)c3nc(no3)c4ccnc(c4)Nc5ccc(cc5)OC(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)C[NH2+]Cc1cccc(c1)F

InChI 1/C29H22F4N6O3/c30-21-3-1-2-18(14-21)16-34-17-26(40)37-23-6-4-19(5-7-23)28-38-27(39-42-28)20-12-13-35-25(15-20)36-22-8-10-24(11-9-22)41-29(31,32)33/h1-15,34H,16-17H2,(H,35,36)(H,37,40)/p+1/fC29H23F4N6O3/h34,36-37H/q+1

InChI_3D 1S/C29H22F4N6O3/c30-21-3-1-2-18(14-21)16-34-17-26(40)37-23-6-4-19(5-7-23)28-38-27(39-42-28)20-12-13-35-25(15-20)36-22-8-10-24(11-9-22)41-29(31,32)33/h1-15,34H,16-17H2,(H,35,36)(H,37,40)/p+1

AuxInfo 1/1/N:1,4,11,2,3,5,6,7,8,9,10,12,15,14,13,27,28,18,16,17,22,19,20,21,23,26,24,25,29,39,40,41,42,35,30,33,34,31,32,36,38,37/E:(4,5)(6,7)(8,9)(10,11)(31,32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;;;;d12;s2d3;s12d13;s4d14;s7d8;s5d6;s9d10;d11s14;s13;s17;s16;;s18;s26;;s15d23;s24d25;d24;s19s23;s20s26;s27s28;d26;s25s32;s21s29;s22;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s33;s34;s35;s35;/rC:7.801,-9.6058,0;2.0838,-3.2373,0;.6818,-4.2594,0;7.2084,-8.8003,0;2.6759,-4.0495,0;1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;7.395,-10.5254,0;-.8675,.4975,0;.8675,.4975,0;5.8078,-9.8246,0;-.8675,1.5027,0;1.0897,-3.3463,0;;6.2138,-8.905,0;1.7379,3.0001,0;2.274,-4.9708,0;1.7439,5.0105,0;6.3963,-10.6394,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;5.6247,-8.097,0;4.4465,-6.4808,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;5.9924,-11.5542,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;8.298,-9.5513,0;2.2857,-2.7799,0;.1845,-4.3117,0;7.4103,-8.3429,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;7.6913,-10.9281,0;-1.3001,.2469,0;1.3001,.2469,0;5.3105,-9.8769,0;-1.3012,1.7514,0;5.2207,-8.3915,0;6.0288,-7.8024,0;4.8506,-6.1863,0;4.0425,-6.7754,0;2.1673,1.7489,0;2.6605,-6.236,0;4.6316,-7.5834,0;5.4397,-6.9944,0;

Duplicates CHEMBL5188657_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188657_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188657_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188657_p7.sdf

Formula	C₂₉H₂₃F₄N₆O₃
MW	579.54
InChIKey	RUEZPWKOKPGZIV-VGUCLTSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	5.428
PSA	118.78
MR	146.816
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.87202
PM7_Total_Energy_ev	-7729.06311
PM7_Electronic_Energy_ev	-59565.60883
PM7_Dipole_Debye	46.93131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-4.578
PM7_COSMO_Area_square_ang	573.02
PM7_COSMO_Volue_cubic_ang	632.4
PM7_Electron_Affinity_ev	4.578
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	5.003
PM7_Global_Hardness_ev	2.5015
PM7_Global_Softness_ev	0.39976014391365183
PM7_Chemical_Potential_ev	-7.0795
PM7_Electronigativity_ev	7.0795
PM7_Back_Donation_Energy_ev	-0.625375
PM7_Electrophilicity_ev	10.017853337997202
OPENEYE_Name	(3-fluorophenyl)methyl-[2-oxo-2-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]anilino]ethyl]ammonium
SMILES	c1cc(cc(c1)F)C[NH2+]CC(=O)Nc2ccc(cc2)c3nc(no3)c4ccnc(c4)Nc5ccc(cc5)OC(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)C[NH2+]Cc1cccc(c1)F
InChI	1/C29H22F4N6O3/c30-21-3-1-2-18(14-21)16-34-17-26(40)37-23-6-4-19(5-7-23)28-38-27(39-42-28)20-12-13-35-25(15-20)36-22-8-10-24(11-9-22)41-29(31,32)33/h1-15,34H,16-17H2,(H,35,36)(H,37,40)/p+1/fC29H23F4N6O3/h34,36-37H/q+1
InChI_3D	1S/C29H22F4N6O3/c30-21-3-1-2-18(14-21)16-34-17-26(40)37-23-6-4-19(5-7-23)28-38-27(39-42-28)20-12-13-35-25(15-20)36-22-8-10-24(11-9-22)41-29(31,32)33/h1-15,34H,16-17H2,(H,35,36)(H,37,40)/p+1
AuxInfo	1/1/N:1,4,11,2,3,5,6,7,8,9,10,12,15,14,13,27,28,18,16,17,22,19,20,21,23,26,24,25,29,39,40,41,42,35,30,33,34,31,32,36,38,37/E:(4,5)(6,7)(8,9)(10,11)(31,32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;;;;d12;s2d3;s12d13;s4d14;s7d8;s5d6;s9d10;d11s14;s13;s17;s16;;s18;s26;;s15d23;s24d25;d24;s19s23;s20s26;s27s28;d26;s25s32;s21s29;s22;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s33;s34;s35;s35;/rC:7.801,-9.6058,0;2.0838,-3.2373,0;.6818,-4.2594,0;7.2084,-8.8003,0;2.6759,-4.0495,0;1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;7.395,-10.5254,0;-.8675,.4975,0;.8675,.4975,0;5.8078,-9.8246,0;-.8675,1.5027,0;1.0897,-3.3463,0;;6.2138,-8.905,0;1.7379,3.0001,0;2.274,-4.9708,0;1.7439,5.0105,0;6.3963,-10.6394,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;5.6247,-8.097,0;4.4465,-6.4808,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;5.9924,-11.5542,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;8.298,-9.5513,0;2.2857,-2.7799,0;.1845,-4.3117,0;7.4103,-8.3429,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;7.6913,-10.9281,0;-1.3001,.2469,0;1.3001,.2469,0;5.3105,-9.8769,0;-1.3012,1.7514,0;5.2207,-8.3915,0;6.0288,-7.8024,0;4.8506,-6.1863,0;4.0425,-6.7754,0;2.1673,1.7489,0;2.6605,-6.236,0;4.6316,-7.5834,0;5.4397,-6.9944,0;
Duplicates	CHEMBL5188657_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188657_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188657_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188657_p7.sdf