CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192315_s0_p7_t0 (2534689)

Formula C₂₄H₂₂F₆N₅

MW 494.47

InChIKey GEASWPSISXBZEM-LVAZQUHLNA-P

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 2.6186

PSA 69.74

MR 131.698

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 587.83557

PM7_Total_Energy_ev -6908.77295

PM7_Electronic_Energy_ev -55625.05295

PM7_Dipole_Debye 23.19279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.578

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 437.22

PM7_COSMO_Volue_cubic_ang 539.63

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev -4.078

PM7_Energy_Gap_ev 4.078

PM7_Global_Hardness_ev 2.039

PM7_Global_Softness_ev 0.4904364884747425

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.50975

PM7_Electrophilicity_ev 6.5278176189308486

OPENEYE_Name [(1~{R})-1-[1-[3-(4,6-difluorobenzimidazol-3~{a}-ylium-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-1-ium-4-yl]azetidin-3-yl]ethyl]ammonium

SMILES c1c(cc(cc1C(F)(F)F)F)c2c[nH+]cc(c2N3CC(C3)C(C)[NH3+])C4=N[C+]5C(=CC(=CC5=N4)F)F

Canonical_SMILES FC1=CC2=NC(=N[C@@H]2C(=C1)F)c1c[nH+]cc(c1N1C[C@H](C1)[C@H]([NH3+])C)c1cc(F)cc(c1)C(F)(F)F

InChI 1/C24H18F6N5/c1-11(31)13-9-35(10-13)22-17(12-2-14(24(28,29)30)4-15(25)3-12)7-32-8-18(22)23-33-20-6-16(26)5-19(27)21(20)34-23/h2-8,11,13H,9-10,31H2,1H3/q+1/p+2/fC24H20F6N5/h31-32H/q+3

InChI_3D 1S/C24H19F6N5/c1-11(31)13-9-35(10-13)22-17(12-2-14(24(28,29)30)4-15(25)3-12)7-32-8-18(22)23-33-20-6-16(26)5-19(27)21(20)34-23/h2-8,11,13,21H,9-10,31H2,1H3/p+2/t11-,21-/m1/s1

AuxInfo 1/1/N:22,1,2,3,13,12,4,5,19,20,23,6,21,9,11,15,7,8,16,17,18,10,14,24,30,31,32,33,34,35,29,25,28,26,27/E:(9,10)(28,29,30)/F:m/E:m/CRV:21+1/rA:55cCCCCCCCCCCCCCCCCCC+CCCCCCN+NNNN+FFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d4s6;s5;s1d3;s7d8;d2s3;;;s8;d12s13;d13;s12;s16s17;;;s19s20;;s21s22;s9;s4d5;d14s18;s10s19s20;s14d17;s23;s11;s15;s16;s24;s24;s24;s1;s2;s3;s4;s5;s12;s13;s19;s19;s20;s20;s21;s22;s22;s22;s23;s29;s29;s25;s29;/rC:8.4079,-2.8954,0;6.904,-3.7609,0;8.4054,-4.6305,0;7.041,-.5033,0;5.5396,.3663,0;7.4078,-2.8911,0;6.5371,-1.3731,0;5.0358,-.5035,0;8.9092,-3.7607,0;5.5371,-1.3688,0;7.4002,-4.6351,0;.868,-1.5037,0;;3.2858,-.5036,0;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;1.736,0,0;5.2934,-3.2003,0;4.0697,-2.4916,0;4.3272,-3.4578,0;1.6699,-4.1658,0;2.6362,-3.9084,0;9.9092,-3.7607,0;6.5447,.3709,0;2.6938,.311,0;5.0359,-2.2341,0;2.6938,-1.3184,0;2.8936,-4.8746,0;6.899,-5.5004,0;-.8653,-1.507,0;.868,1.5079,0;9.9092,-4.7607,0;9.9091,-2.7607,0;10.9092,-3.7606,0;8.6585,-2.4627,0;6.404,-3.7588,0;8.656,-5.0632,0;7.541,-.5054,0;5.2889,.799,0;.8677,-2.0037,0;-.4337,.2487,0;5.4221,-3.6835,0;5.7765,-3.0716,0;3.941,-2.0084,0;3.5866,-2.6203,0;4.4559,-3.9409,0;1.7986,-4.649,0;1.5411,-3.6827,0;1.1867,-4.2946,0;2.5074,-3.4252,0;2.4105,-5.0034,0;3.3768,-4.7459,0;6.7953,.8035,0;3.0224,-5.3578,0;

Duplicates CHEMBL5192315_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192315_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192315_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192315_s0_p7_t0.sdf

Formula	C₂₄H₂₂F₆N₅
MW	494.47
InChIKey	GEASWPSISXBZEM-LVAZQUHLNA-P
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	2.6186
PSA	69.74
MR	131.698
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	587.83557
PM7_Total_Energy_ev	-6908.77295
PM7_Electronic_Energy_ev	-55625.05295
PM7_Dipole_Debye	23.19279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.578
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	437.22
PM7_COSMO_Volue_cubic_ang	539.63
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	-4.078
PM7_Energy_Gap_ev	4.078
PM7_Global_Hardness_ev	2.039
PM7_Global_Softness_ev	0.4904364884747425
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.50975
PM7_Electrophilicity_ev	6.5278176189308486
OPENEYE_Name	[(1~{R})-1-[1-[3-(4,6-difluorobenzimidazol-3~{a}-ylium-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-1-ium-4-yl]azetidin-3-yl]ethyl]ammonium
SMILES	c1c(cc(cc1C(F)(F)F)F)c2c[nH+]cc(c2N3CC(C3)C(C)[NH3+])C4=N[C+]5C(=CC(=CC5=N4)F)F
Canonical_SMILES	FC1=CC2=NC(=N[C@@H]2C(=C1)F)c1c[nH+]cc(c1N1C[C@H](C1)[C@H]([NH3+])C)c1cc(F)cc(c1)C(F)(F)F
InChI	1/C24H18F6N5/c1-11(31)13-9-35(10-13)22-17(12-2-14(24(28,29)30)4-15(25)3-12)7-32-8-18(22)23-33-20-6-16(26)5-19(27)21(20)34-23/h2-8,11,13H,9-10,31H2,1H3/q+1/p+2/fC24H20F6N5/h31-32H/q+3
InChI_3D	1S/C24H19F6N5/c1-11(31)13-9-35(10-13)22-17(12-2-14(24(28,29)30)4-15(25)3-12)7-32-8-18(22)23-33-20-6-16(26)5-19(27)21(20)34-23/h2-8,11,13,21H,9-10,31H2,1H3/p+2/t11-,21-/m1/s1
AuxInfo	1/1/N:22,1,2,3,13,12,4,5,19,20,23,6,21,9,11,15,7,8,16,17,18,10,14,24,30,31,32,33,34,35,29,25,28,26,27/E:(9,10)(28,29,30)/F:m/E:m/CRV:21+1/rA:55cCCCCCCCCCCCCCCCCCC+CCCCCCN+NNNN+FFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d4s6;s5;s1d3;s7d8;d2s3;;;s8;d12s13;d13;s12;s16s17;;;s19s20;;s21s22;s9;s4d5;d14s18;s10s19s20;s14d17;s23;s11;s15;s16;s24;s24;s24;s1;s2;s3;s4;s5;s12;s13;s19;s19;s20;s20;s21;s22;s22;s22;s23;s29;s29;s25;s29;/rC:8.4079,-2.8954,0;6.904,-3.7609,0;8.4054,-4.6305,0;7.041,-.5033,0;5.5396,.3663,0;7.4078,-2.8911,0;6.5371,-1.3731,0;5.0358,-.5035,0;8.9092,-3.7607,0;5.5371,-1.3688,0;7.4002,-4.6351,0;.868,-1.5037,0;;3.2858,-.5036,0;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;1.736,0,0;5.2934,-3.2003,0;4.0697,-2.4916,0;4.3272,-3.4578,0;1.6699,-4.1658,0;2.6362,-3.9084,0;9.9092,-3.7607,0;6.5447,.3709,0;2.6938,.311,0;5.0359,-2.2341,0;2.6938,-1.3184,0;2.8936,-4.8746,0;6.899,-5.5004,0;-.8653,-1.507,0;.868,1.5079,0;9.9092,-4.7607,0;9.9091,-2.7607,0;10.9092,-3.7606,0;8.6585,-2.4627,0;6.404,-3.7588,0;8.656,-5.0632,0;7.541,-.5054,0;5.2889,.799,0;.8677,-2.0037,0;-.4337,.2487,0;5.4221,-3.6835,0;5.7765,-3.0716,0;3.941,-2.0084,0;3.5866,-2.6203,0;4.4559,-3.9409,0;1.7986,-4.649,0;1.5411,-3.6827,0;1.1867,-4.2946,0;2.5074,-3.4252,0;2.4105,-5.0034,0;3.3768,-4.7459,0;6.7953,.8035,0;3.0224,-5.3578,0;
Duplicates	CHEMBL5192315_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192315_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192315_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192315_s0_p7_t0.sdf