CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188855_p7 (2530868)

Formula C₂₃H₂₂F₃N₅

MW 425.46

InChIKey NTUKIROIQXTDQV-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 345.64386

PM7_Total_Energy_ev -5432.30918

PM7_Electronic_Energy_ev -45040.65878

PM7_Dipole_Debye 5.34254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.381

PM7_LUMO_Energy_ev -7.32

PM7_COSMO_Area_square_ang 404.93

PM7_COSMO_Volue_cubic_ang 489.82

PM7_Electron_Affinity_ev 7.32

PM7_Ionization_Energy_ev 14.381

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -10.8505

PM7_Electronigativity_ev 10.8505

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 16.6737502124345

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

SMILES c1c(cc(cc1C)F)c2c[nH+]cc(c2N3CC(C3)C[NH3+])c4nc5c([nH]4)cc(cc5F)F

Canonical_SMILES [NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(F)cc(c2)F

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

AuxInfo 1/1/N:22,1,3,2,5,4,23,6,7,19,20,11,21,8,15,16,9,10,17,13,12,14,18,29,30,31,28,24,26,25,27/E:(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+FFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d6s8;s7;s1d3;;d4s12;s9d10;d2s3;s4d5;s5d12;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:8.4076,2.8946,0;6.9036,3.76,0;8.4049,4.6297,0;.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;8.9088,3.76,0;1.736,-.0013,0;1.736,1.0058,0;5.537,1.3677,0;7.3997,4.6341,0;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;9.9088,3.76,0;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;6.8984,5.4994,0;-.8675,1.5033,0;.8674,-1.4979,0;8.6582,2.462,0;6.4036,3.7577,0;8.6555,5.0624,0;.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;9.9088,4.26,0;9.9088,3.26,0;10.4088,3.76,0;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 CHEMBL5188855_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p7.sdf

Formula	C₂₃H₂₂F₃N₅
MW	425.46
InChIKey	NTUKIROIQXTDQV-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	345.64386
PM7_Total_Energy_ev	-5432.30918
PM7_Electronic_Energy_ev	-45040.65878
PM7_Dipole_Debye	5.34254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.381
PM7_LUMO_Energy_ev	-7.32
PM7_COSMO_Area_square_ang	404.93
PM7_COSMO_Volue_cubic_ang	489.82
PM7_Electron_Affinity_ev	7.32
PM7_Ionization_Energy_ev	14.381
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-10.8505
PM7_Electronigativity_ev	10.8505
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	16.6737502124345
OPENEYE_Name	[1-[3-(4,6-difluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)pyridin-1-ium-4-yl]azetidin-3-yl]methylammonium
SMILES	c1c(cc(cc1C)F)c2c[nH+]cc(c2N3CC(C3)C[NH3+])c4nc5c([nH]4)cc(cc5F)F
Canonical_SMILES	[NH3+]CC1CN(C1)c1c(c[nH+]cc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(F)cc(c2)F
InChI	1/C23H20F3N5/c1-12-2-14(4-15(24)3-12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-16(25)5-19(26)21(20)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/c1-12-2-14(4-15(24)3-12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-16(25)5-19(26)21(20)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)/p+2
AuxInfo	1/1/N:22,1,3,2,5,4,23,6,7,19,20,11,21,8,15,16,9,10,17,13,12,14,18,29,30,31,28,24,26,25,27/E:(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+FFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d6s8;s7;s1d3;;d4s12;s9d10;d2s3;s4d5;s5d12;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:8.4076,2.8946,0;6.9036,3.76,0;8.4049,4.6297,0;.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;8.9088,3.76,0;1.736,-.0013,0;1.736,1.0058,0;5.537,1.3677,0;7.3997,4.6341,0;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;9.9088,3.76,0;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;6.8984,5.4994,0;-.8675,1.5033,0;.8674,-1.4979,0;8.6582,2.462,0;6.4036,3.7577,0;8.6555,5.0624,0;.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;9.9088,4.26,0;9.9088,3.26,0;10.4088,3.76,0;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	CHEMBL5188855_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p7.sdf