CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189678_p7 (2531777)

Formula C₂₂H₂₀F₃N₅

MW 411.43

InChIKey MYHJKTDZAPCJBO-GESDAHINNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

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 4.19

logP 2.8714

PSA 73.7

MR 114.137

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 357.30072

PM7_Total_Energy_ev -5282.0789

PM7_Electronic_Energy_ev -42662.76914

PM7_Dipole_Debye 7.39823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.416

PM7_LUMO_Energy_ev -7.384

PM7_COSMO_Area_square_ang 385.44

PM7_COSMO_Volue_cubic_ang 467.17

PM7_Electron_Affinity_ev 7.384

PM7_Ionization_Energy_ev 14.416

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -10.9

PM7_Electronigativity_ev 10.9

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 16.89562002275313

OPENEYE_Name [1-[3-(4,6-difluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-1-ium-4-yl]azetidin-3-yl]methylammonium

SMILES c1cc(cc(c1)F)c2c[nH+]cc(c2N3CC(C3)C[NH3+])c4nc5c([nH]4)cc(cc5F)F

Canonical_SMILES [NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cccc(c1)F)c1[nH]c2c(n1)c(F)cc(c2)F

InChI 1/C22H18F3N5/c23-14-3-1-2-13(4-14)16-8-27-9-17(21(16)30-10-12(7-26)11-30)22-28-19-6-15(24)5-18(25)20(19)29-22/h1-6,8-9,12H,7,10-11,26H2,(H,28,29)/p+2/fC22H20F3N5/h26-28H/q+2

InChI_3D 1S/C22H18F3N5/c23-14-3-1-2-13(4-14)16-8-27-9-17(21(16)30-10-12(7-26)11-30)22-28-19-6-15(24)5-18(25)20(19)29-22/h1-6,8-9,12H,7,10-11,26H2,(H,28,29)/p+2

AuxInfo 1/1/N:1,2,3,4,6,5,22,7,8,19,20,21,9,15,16,10,11,17,13,12,14,18,28,29,30,27,23,25,24,26/E:(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+NNNN+FFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d7s9;s8;;d5s12;s10d11;d3s4;s5d6;s6d12;s11;;;s19s20;s21;s7d8;s12d18;s13s18;s14s19s20;s22;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s25;s27;s27;s23;s27;/rC:7.3999,4.6252,0;6.9062,3.7555,0;8.4051,4.6296,0;8.4127,2.8946,0;.868,1.5137,0;;7.041,.5023,0;5.5397,-.3675,0;7.4076,2.8902,0;6.537,1.3721,0;5.0358,.5023,0;1.736,-.0013,0;1.736,1.0058,0;5.537,1.3677,0;8.9166,3.7644,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;4.9171,3.8481,0;3.6935,3.1392,0;3.9508,4.1054,0;2.2598,4.5558,0;6.5448,-.3719,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6597,2.8819,0;1.2935,4.8132,0;9.9166,3.7688,0;-.8675,1.5033,0;.8674,-1.4979,0;7.1474,5.0567,0;6.4062,3.7533,0;8.6519,5.0645,0;8.6634,2.462,0;.868,2.0137,0;-.4327,-.2506,0;7.541,.5045,0;5.2891,-.8001,0;5.0458,4.3313,0;5.4002,3.7194,0;3.5648,2.6561,0;3.2103,3.2679,0;4.0795,4.5886,0;2.1311,4.0727,0;2.3885,5.039,0;2.8483,1.7923,0;1.1648,4.33,0;1.4222,5.2964,0;6.7955,-.8045,0;.8103,4.9419,0;

Duplicates CHEMBL5189678_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p7.sdf

Formula	C₂₂H₂₀F₃N₅
MW	411.43
InChIKey	MYHJKTDZAPCJBO-GESDAHINNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
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	4.19
logP	2.8714
PSA	73.7
MR	114.137
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	357.30072
PM7_Total_Energy_ev	-5282.0789
PM7_Electronic_Energy_ev	-42662.76914
PM7_Dipole_Debye	7.39823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.416
PM7_LUMO_Energy_ev	-7.384
PM7_COSMO_Area_square_ang	385.44
PM7_COSMO_Volue_cubic_ang	467.17
PM7_Electron_Affinity_ev	7.384
PM7_Ionization_Energy_ev	14.416
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-10.9
PM7_Electronigativity_ev	10.9
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	16.89562002275313
OPENEYE_Name	[1-[3-(4,6-difluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-1-ium-4-yl]azetidin-3-yl]methylammonium
SMILES	c1cc(cc(c1)F)c2c[nH+]cc(c2N3CC(C3)C[NH3+])c4nc5c([nH]4)cc(cc5F)F
Canonical_SMILES	[NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cccc(c1)F)c1[nH]c2c(n1)c(F)cc(c2)F
InChI	1/C22H18F3N5/c23-14-3-1-2-13(4-14)16-8-27-9-17(21(16)30-10-12(7-26)11-30)22-28-19-6-15(24)5-18(25)20(19)29-22/h1-6,8-9,12H,7,10-11,26H2,(H,28,29)/p+2/fC22H20F3N5/h26-28H/q+2
InChI_3D	1S/C22H18F3N5/c23-14-3-1-2-13(4-14)16-8-27-9-17(21(16)30-10-12(7-26)11-30)22-28-19-6-15(24)5-18(25)20(19)29-22/h1-6,8-9,12H,7,10-11,26H2,(H,28,29)/p+2
AuxInfo	1/1/N:1,2,3,4,6,5,22,7,8,19,20,21,9,15,16,10,11,17,13,12,14,18,28,29,30,27,23,25,24,26/E:(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+NNNN+FFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d7s9;s8;;d5s12;s10d11;d3s4;s5d6;s6d12;s11;;;s19s20;s21;s7d8;s12d18;s13s18;s14s19s20;s22;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s25;s27;s27;s23;s27;/rC:7.3999,4.6252,0;6.9062,3.7555,0;8.4051,4.6296,0;8.4127,2.8946,0;.868,1.5137,0;;7.041,.5023,0;5.5397,-.3675,0;7.4076,2.8902,0;6.537,1.3721,0;5.0358,.5023,0;1.736,-.0013,0;1.736,1.0058,0;5.537,1.3677,0;8.9166,3.7644,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;4.9171,3.8481,0;3.6935,3.1392,0;3.9508,4.1054,0;2.2598,4.5558,0;6.5448,-.3719,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6597,2.8819,0;1.2935,4.8132,0;9.9166,3.7688,0;-.8675,1.5033,0;.8674,-1.4979,0;7.1474,5.0567,0;6.4062,3.7533,0;8.6519,5.0645,0;8.6634,2.462,0;.868,2.0137,0;-.4327,-.2506,0;7.541,.5045,0;5.2891,-.8001,0;5.0458,4.3313,0;5.4002,3.7194,0;3.5648,2.6561,0;3.2103,3.2679,0;4.0795,4.5886,0;2.1311,4.0727,0;2.3885,5.039,0;2.8483,1.7923,0;1.1648,4.33,0;1.4222,5.2964,0;6.7955,-.8045,0;.8103,4.9419,0;
Duplicates	CHEMBL5189678_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p7.sdf