CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190580_p7 (2532814)

Formula C₂₄H₂₃FN₆

MW 414.49

InChIKey QDZZGBIMECPPGD-ZEOFTIFXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 2.77328

PSA 97.49

MR 123.902

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 459.11043

PM7_Total_Energy_ev -4823.22145

PM7_Electronic_Energy_ev -43053.7888

PM7_Dipole_Debye 7.06547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.426

PM7_LUMO_Energy_ev -7.62

PM7_COSMO_Area_square_ang 400.73

PM7_COSMO_Volue_cubic_ang 496.03

PM7_Electron_Affinity_ev 7.62

PM7_Ionization_Energy_ev 14.426

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -11.023

PM7_Electronigativity_ev 11.023

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 17.852854687040846

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

SMILES C(#N)c1cccc2c1nc([nH]2)c3c[nH+]cc(c3N4CC(C4)C[NH3+])c5cc(cc(c5)F)C

Canonical_SMILES [NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(C#N)ccc2

InChI 1/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)/p+2/fC24H23FN6/h26,28-29H/q+2

InChI_3D 1S/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)/p+2

AuxInfo 1/1/N:23,2,3,4,5,7,6,24,1,8,9,20,21,14,22,10,11,18,12,13,16,15,17,19,31,30,25,26,28,27,29/E:(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+FHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1s3;d5s6;d8s11;s9;s5d7;d10;d4s15;s12d13;d6s7;s13;;;s20s21;s14;s22;t1;s8d9;s15d19;s16s19;s17s20s21;s24;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s30;s30;s26;s30;/rC:.8674,-2.5037,0;;0,-1.0058,0;.868,.5079,0;8.4079,-2.8954,0;6.904,-3.7609,0;8.4054,-4.6305,0;7.041,-.5033,0;5.5396,.3663,0;.868,-1.5037,0;7.4078,-2.8911,0;6.5371,-1.3731,0;5.0358,-.5035,0;8.9092,-3.7607,0;1.736,-1.0071,0;1.736,0,0;5.5371,-1.3688,0;7.4002,-4.6351,0;3.2858,-.5036,0;3.6938,-3.1406,0;4.9175,-3.8493,0;3.9513,-4.1068,0;9.9092,-3.7606,0;4.4018,-5.7978,0;.8669,-3.5037,0;6.5447,.3709,0;2.6938,-1.3184,0;2.6938,.311,0;4.66,-2.8831,0;4.6593,-6.7641,0;6.899,-5.5004,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;8.6585,-2.4627,0;6.404,-3.7588,0;8.656,-5.0632,0;7.541,-.5054,0;5.2889,.799,0;3.2107,-3.2693,0;3.5651,-2.6574,0;5.4006,-3.7206,0;5.0462,-4.3325,0;3.4681,-4.2355,0;9.9092,-4.2606,0;9.9091,-3.2606,0;10.4092,-3.7606,0;3.9187,-5.9265,0;4.885,-5.669,0;2.8483,.7865,0;4.1762,-6.8928,0;5.1425,-6.6353,0;6.7953,.8035,0;4.7881,-7.2472,0;

Duplicates CHEMBL5190580_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p7.sdf

Formula	C₂₄H₂₃FN₆
MW	414.49
InChIKey	QDZZGBIMECPPGD-ZEOFTIFXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	2.77328
PSA	97.49
MR	123.902
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	459.11043
PM7_Total_Energy_ev	-4823.22145
PM7_Electronic_Energy_ev	-43053.7888
PM7_Dipole_Debye	7.06547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.426
PM7_LUMO_Energy_ev	-7.62
PM7_COSMO_Area_square_ang	400.73
PM7_COSMO_Volue_cubic_ang	496.03
PM7_Electron_Affinity_ev	7.62
PM7_Ionization_Energy_ev	14.426
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-11.023
PM7_Electronigativity_ev	11.023
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	17.852854687040846
OPENEYE_Name	[1-[3-(4-cyano-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)pyridin-1-ium-4-yl]azetidin-3-yl]methylammonium
SMILES	C(#N)c1cccc2c1nc([nH]2)c3c[nH+]cc(c3N4CC(C4)C[NH3+])c5cc(cc(c5)F)C
Canonical_SMILES	[NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(C#N)ccc2
InChI	1/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)/p+2/fC24H23FN6/h26,28-29H/q+2
InChI_3D	1S/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)/p+2
AuxInfo	1/1/N:23,2,3,4,5,7,6,24,1,8,9,20,21,14,22,10,11,18,12,13,16,15,17,19,31,30,25,26,28,27,29/E:(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+FHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1s3;d5s6;d8s11;s9;s5d7;d10;d4s15;s12d13;d6s7;s13;;;s20s21;s14;s22;t1;s8d9;s15d19;s16s19;s17s20s21;s24;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s30;s30;s26;s30;/rC:.8674,-2.5037,0;;0,-1.0058,0;.868,.5079,0;8.4079,-2.8954,0;6.904,-3.7609,0;8.4054,-4.6305,0;7.041,-.5033,0;5.5396,.3663,0;.868,-1.5037,0;7.4078,-2.8911,0;6.5371,-1.3731,0;5.0358,-.5035,0;8.9092,-3.7607,0;1.736,-1.0071,0;1.736,0,0;5.5371,-1.3688,0;7.4002,-4.6351,0;3.2858,-.5036,0;3.6938,-3.1406,0;4.9175,-3.8493,0;3.9513,-4.1068,0;9.9092,-3.7606,0;4.4018,-5.7978,0;.8669,-3.5037,0;6.5447,.3709,0;2.6938,-1.3184,0;2.6938,.311,0;4.66,-2.8831,0;4.6593,-6.7641,0;6.899,-5.5004,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;8.6585,-2.4627,0;6.404,-3.7588,0;8.656,-5.0632,0;7.541,-.5054,0;5.2889,.799,0;3.2107,-3.2693,0;3.5651,-2.6574,0;5.4006,-3.7206,0;5.0462,-4.3325,0;3.4681,-4.2355,0;9.9092,-4.2606,0;9.9091,-3.2606,0;10.4092,-3.7606,0;3.9187,-5.9265,0;4.885,-5.669,0;2.8483,.7865,0;4.1762,-6.8928,0;5.1425,-6.6353,0;6.7953,.8035,0;4.7881,-7.2472,0;
Duplicates	CHEMBL5190580_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p7.sdf