CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188516_p7 (2530502)

Formula C₂₃H₂₂F₃N₅

MW 425.46

InChIKey MAVQAJDVYVEQBI-AYIHQRRDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 3.1798

PSA 73.7

MR 119.103

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 347.55754

PM7_Total_Energy_ev -5432.22408

PM7_Electronic_Energy_ev -45216.23459

PM7_Dipole_Debye 3.82784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.39

PM7_LUMO_Energy_ev -7.327

PM7_COSMO_Area_square_ang 403.61

PM7_COSMO_Volue_cubic_ang 488.64

PM7_Electron_Affinity_ev 7.327

PM7_Ionization_Energy_ev 14.39

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -10.8585

PM7_Electronigativity_ev 10.8585

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 16.6936177615744

OPENEYE_Name [1-[3-(4,5-difluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)pyridin-1-ium-4-yl]azetidin-3-yl]methylammonium

SMILES c1cc(c(c2c1[nH]c(n2)c3c[nH+]cc(c3N4CC(C4)C[NH3+])c5cc(cc(c5)F)C)F)F

Canonical_SMILES [NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(F)c(cc2)F

InChI 1/C23H20F3N5/c1-12-4-14(6-15(24)5-12)16-8-28-9-17(22(16)31-10-13(7-27)11-31)23-29-19-3-2-18(25)20(26)21(19)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)/p+2/fC23H22F3N5/h27-29H/q+2

InChI_3D 1S/C23H20F3N5/c1-12-4-14(6-15(24)5-12)16-8-28-9-17(22(16)31-10-13(7-27)11-31)23-29-19-3-2-18(25)20(26)21(19)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)/p+2

AuxInfo 1/1/N:22,2,1,3,5,4,23,6,7,19,20,11,21,8,16,9,10,15,13,17,12,14,18,30,29,31,28,24,26,25,27/E:(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+FFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;d6s8;s7;s3d5;;s1d12;s9d10;s2;d4s5;s12d15;s10;;;s19s20;s11;s21;s6d7;s12d18;s13s18;s14s19s20;s23;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s26;s28;s28;s24;s28;/rC:.868,.5079,0;;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;0,-1.0058,0;6.6502,-4.6351,0;.868,-1.5037,0;3.2858,-.5036,0;4.1675,-3.8494,0;2.9438,-3.1406,0;3.2013,-4.1068,0;9.1592,-3.7607,0;1.5103,-4.5574,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;.544,-4.8149,0;-.8653,-1.507,0;6.149,-5.5004,0;.8674,-2.5037,0;.868,1.0079,0;-.4337,.2487,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;4.2962,-4.3325,0;4.6506,-3.7206,0;2.8151,-2.6575,0;2.4607,-3.2694,0;3.33,-4.59,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;1.3815,-4.0743,0;1.639,-5.0405,0;2.8483,.7865,0;.4152,-4.3317,0;.6727,-5.298,0;6.0453,.8035,0;.0608,-4.9436,0;

Duplicates CHEMBL5188516_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188516_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188516_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188516_p7.sdf

Formula	C₂₃H₂₂F₃N₅
MW	425.46
InChIKey	MAVQAJDVYVEQBI-AYIHQRRDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	3.1798
PSA	73.7
MR	119.103
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	347.55754
PM7_Total_Energy_ev	-5432.22408
PM7_Electronic_Energy_ev	-45216.23459
PM7_Dipole_Debye	3.82784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.39
PM7_LUMO_Energy_ev	-7.327
PM7_COSMO_Area_square_ang	403.61
PM7_COSMO_Volue_cubic_ang	488.64
PM7_Electron_Affinity_ev	7.327
PM7_Ionization_Energy_ev	14.39
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-10.8585
PM7_Electronigativity_ev	10.8585
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	16.6936177615744
OPENEYE_Name	[1-[3-(4,5-difluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)pyridin-1-ium-4-yl]azetidin-3-yl]methylammonium
SMILES	c1cc(c(c2c1[nH]c(n2)c3c[nH+]cc(c3N4CC(C4)C[NH3+])c5cc(cc(c5)F)C)F)F
Canonical_SMILES	[NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(F)c(cc2)F
InChI	1/C23H20F3N5/c1-12-4-14(6-15(24)5-12)16-8-28-9-17(22(16)31-10-13(7-27)11-31)23-29-19-3-2-18(25)20(26)21(19)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)/p+2/fC23H22F3N5/h27-29H/q+2
InChI_3D	1S/C23H20F3N5/c1-12-4-14(6-15(24)5-12)16-8-28-9-17(22(16)31-10-13(7-27)11-31)23-29-19-3-2-18(25)20(26)21(19)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)/p+2
AuxInfo	1/1/N:22,2,1,3,5,4,23,6,7,19,20,11,21,8,16,9,10,15,13,17,12,14,18,30,29,31,28,24,26,25,27/E:(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+FFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;d6s8;s7;s3d5;;s1d12;s9d10;s2;d4s5;s12d15;s10;;;s19s20;s11;s21;s6d7;s12d18;s13s18;s14s19s20;s23;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s26;s28;s28;s24;s28;/rC:.868,.5079,0;;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;0,-1.0058,0;6.6502,-4.6351,0;.868,-1.5037,0;3.2858,-.5036,0;4.1675,-3.8494,0;2.9438,-3.1406,0;3.2013,-4.1068,0;9.1592,-3.7607,0;1.5103,-4.5574,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;.544,-4.8149,0;-.8653,-1.507,0;6.149,-5.5004,0;.8674,-2.5037,0;.868,1.0079,0;-.4337,.2487,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;4.2962,-4.3325,0;4.6506,-3.7206,0;2.8151,-2.6575,0;2.4607,-3.2694,0;3.33,-4.59,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;1.3815,-4.0743,0;1.639,-5.0405,0;2.8483,.7865,0;.4152,-4.3317,0;.6727,-5.298,0;6.0453,.8035,0;.0608,-4.9436,0;
Duplicates	CHEMBL5188516_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188516_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188516_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188516_p7.sdf