CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191519_p7 (2533856)

Formula C₃₂H₃₂F₂N₆O₃

MW 586.64

InChIKey IFXPEJAGKQFBER-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.03

logP 5.7831

PSA 99.5

MR 162.133

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.94892

PM7_Total_Energy_ev -7292.60105

PM7_Electronic_Energy_ev -72909.16728

PM7_Dipole_Debye 36.71155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.208

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 539.93

PM7_COSMO_Volue_cubic_ang 691.8

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 7.208

PM7_Energy_Gap_ev 5.74

PM7_Global_Hardness_ev 2.87

PM7_Global_Softness_ev 0.34843205574912894

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -0.7175

PM7_Electrophilicity_ev 3.2784397212543555

OPENEYE_Name 2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridyl]piperidin-1-ium-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

SMILES c1cc(nc(c1)OCc2ccc(cc2F)F)C3CC[NH+](CC3)Cc4nc5ccc(cc5n4Cc6cncn6CC)C(=O)[O-]

Canonical_SMILES CCn1cncc1Cn1c(C[N@@H+]2CC[C@H](CC2)c2cccc(n2)OCc2ccc(cc2F)F)nc2c1cc(cc2)C(=O)O

InChI 1/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)/f/h38H

InChI_3D 1S/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)/p+1

AuxInfo 1/1/N:28,32,1,6,7,3,2,5,4,23,24,25,26,8,9,10,30,31,29,11,27,12,13,16,19,17,18,14,15,21,20,22,42,43,33,34,35,38,36,37,39,40,41/E:(10,11)(12,13)(41,42)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OO-OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;;s2d8;s3;s4;s8d14;s5d9;s9d13;s6;d10;d7;;s12;;;s23;s24;s18s23s24;;s13;s19;s21;s28;s10d11;s14d21;d18s20;s11s19s32;s15s21s30;s25s26s31;d22;s22;s20s29;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:10.8209,-1.6742,0;;9.3486,2.6691,0;.868,-.4979,0;8.8562,3.5395,0;9.8209,-1.6713,0;11.3285,-.8126,0;.868,1.5137,0;10.3639,4.3982,0;2.9535,4.7394,0;4.4952,5.2428,0;0,1.0058,0;10.3538,2.6632,0;1.736,-.0013,0;1.736,1.0058,0;9.3587,4.4041,0;10.8665,3.5278,0;9.3234,-.7979,0;3.5437,3.9322,0;10.831,.0609,0;3.2858,.5022,0;-.8675,1.5033,0;6.634,-1.1358,0;7.7518,.1912,0;5.8652,-.4882,0;6.983,.8388,0;7.5734,-.7928,0;6.1126,3.0609,0;10.8462,1.7928,0;3.0028,2.2678,0;4.2858,.5023,0;5.3043,3.6496,0;3.5418,5.5498,0;2.6938,-.3126,0;9.8259,.0726,0;4.4959,4.2383,0;2.6938,1.3168,0;6.0358,.5024,0;-.8704,2.5033,0;-1.732,1.0008,0;11.3385,.9225,0;8.8625,5.2723,0;11.8665,3.5219,0;11.0684,-2.1087,0;-.4327,-.2506,0;9.0955,2.2379,0;.8677,-.9979,0;8.3562,3.5424,0;9.569,-2.1032,0;11.8285,-.8162,0;.868,2.0137,0;10.6151,4.8305,0;2.4535,4.7386,0;4.8992,5.5374,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;7.6597,-1.2853,0;5.8182,2.6567,0;6.4069,3.465,0;6.5167,2.7665,0;11.2814,2.039,0;10.411,1.5467,0;2.5273,2.4224,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;5.5986,4.0538,0;5.0099,3.2454,0;5.9509,.9951,0;

Duplicates CHEMBL5191519_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p7.sdf

Formula	C₃₂H₃₂F₂N₆O₃
MW	586.64
InChIKey	IFXPEJAGKQFBER-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.03
logP	5.7831
PSA	99.5
MR	162.133
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.94892
PM7_Total_Energy_ev	-7292.60105
PM7_Electronic_Energy_ev	-72909.16728
PM7_Dipole_Debye	36.71155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.208
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	539.93
PM7_COSMO_Volue_cubic_ang	691.8
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	7.208
PM7_Energy_Gap_ev	5.74
PM7_Global_Hardness_ev	2.87
PM7_Global_Softness_ev	0.34843205574912894
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-0.7175
PM7_Electrophilicity_ev	3.2784397212543555
OPENEYE_Name	2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridyl]piperidin-1-ium-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
SMILES	c1cc(nc(c1)OCc2ccc(cc2F)F)C3CC[NH+](CC3)Cc4nc5ccc(cc5n4Cc6cncn6CC)C(=O)[O-]
Canonical_SMILES	CCn1cncc1Cn1c(C[N@@H+]2CC[C@H](CC2)c2cccc(n2)OCc2ccc(cc2F)F)nc2c1cc(cc2)C(=O)O
InChI	1/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)/f/h38H
InChI_3D	1S/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)/p+1
AuxInfo	1/1/N:28,32,1,6,7,3,2,5,4,23,24,25,26,8,9,10,30,31,29,11,27,12,13,16,19,17,18,14,15,21,20,22,42,43,33,34,35,38,36,37,39,40,41/E:(10,11)(12,13)(41,42)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OO-OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;;s2d8;s3;s4;s8d14;s5d9;s9d13;s6;d10;d7;;s12;;;s23;s24;s18s23s24;;s13;s19;s21;s28;s10d11;s14d21;d18s20;s11s19s32;s15s21s30;s25s26s31;d22;s22;s20s29;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:10.8209,-1.6742,0;;9.3486,2.6691,0;.868,-.4979,0;8.8562,3.5395,0;9.8209,-1.6713,0;11.3285,-.8126,0;.868,1.5137,0;10.3639,4.3982,0;2.9535,4.7394,0;4.4952,5.2428,0;0,1.0058,0;10.3538,2.6632,0;1.736,-.0013,0;1.736,1.0058,0;9.3587,4.4041,0;10.8665,3.5278,0;9.3234,-.7979,0;3.5437,3.9322,0;10.831,.0609,0;3.2858,.5022,0;-.8675,1.5033,0;6.634,-1.1358,0;7.7518,.1912,0;5.8652,-.4882,0;6.983,.8388,0;7.5734,-.7928,0;6.1126,3.0609,0;10.8462,1.7928,0;3.0028,2.2678,0;4.2858,.5023,0;5.3043,3.6496,0;3.5418,5.5498,0;2.6938,-.3126,0;9.8259,.0726,0;4.4959,4.2383,0;2.6938,1.3168,0;6.0358,.5024,0;-.8704,2.5033,0;-1.732,1.0008,0;11.3385,.9225,0;8.8625,5.2723,0;11.8665,3.5219,0;11.0684,-2.1087,0;-.4327,-.2506,0;9.0955,2.2379,0;.8677,-.9979,0;8.3562,3.5424,0;9.569,-2.1032,0;11.8285,-.8162,0;.868,2.0137,0;10.6151,4.8305,0;2.4535,4.7386,0;4.8992,5.5374,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;7.6597,-1.2853,0;5.8182,2.6567,0;6.4069,3.465,0;6.5167,2.7665,0;11.2814,2.039,0;10.411,1.5467,0;2.5273,2.4224,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;5.5986,4.0538,0;5.0099,3.2454,0;5.9509,.9951,0;
Duplicates	CHEMBL5191519_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p7.sdf