CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188855_p0 (2530867)

Formula C₂₃H₂₀F₃N₅

MW 423.44

InChIKey NTUKIROIQXTDQV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.1778

PSA 70.83

MR 116.95

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.3089

PM7_Total_Energy_ev -5420.59524

PM7_Electronic_Energy_ev -43577.05591

PM7_Dipole_Debye 8.79347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 404.06

PM7_COSMO_Volue_cubic_ang 484.63

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 3.303323069282344

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

SMILES c1c(cc(cc1C)F)c2cncc(c2N3CC(C3)CN)c4nc5c([nH]4)cc(cc5F)F

Canonical_SMILES NCC1CN(C1)c1c(cncc1c1cc(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)/f/h29H

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)

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:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHHHH/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;/rC:8.4079,-1.8896,0;6.904,-2.7551,0;8.4054,-3.6247,0;.868,1.5137,0;;7.041,.5025,0;5.5396,1.3721,0;7.4078,-1.8853,0;6.5371,-.3673,0;5.0358,.5023,0;8.9092,-2.7549,0;1.736,-.0013,0;1.736,1.0058,0;5.5371,-.363,0;7.4002,-3.6293,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;4.0697,-1.4858,0;5.2934,-2.1945,0;4.3272,-2.452,0;9.9092,-2.7549,0;4.7777,-4.143,0;6.5447,1.3767,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0359,-1.2283,0;5.0352,-5.1093,0;6.899,-4.4946,0;-.8675,1.5033,0;.8674,-1.4979,0;8.6585,-1.4569,0;6.404,-2.753,0;8.656,-4.0574,0;.868,2.0137,0;-.4327,-.2506,0;7.541,.5004,0;5.2889,1.8048,0;3.5866,-1.6145,0;3.941,-1.0026,0;5.7765,-2.0658,0;5.4221,-2.6777,0;3.844,-2.5807,0;9.9092,-3.2549,0;9.9091,-2.2549,0;10.4092,-2.7548,0;4.2946,-4.2717,0;5.2609,-4.0142,0;2.8483,1.7923,0;5.518,-5.2393,0;4.6812,-5.4623,0;

Duplicates CHEMBL5188855_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p0.sdf

Formula	C₂₃H₂₀F₃N₅
MW	423.44
InChIKey	NTUKIROIQXTDQV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.1778
PSA	70.83
MR	116.95
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.3089
PM7_Total_Energy_ev	-5420.59524
PM7_Electronic_Energy_ev	-43577.05591
PM7_Dipole_Debye	8.79347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	404.06
PM7_COSMO_Volue_cubic_ang	484.63
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	3.303323069282344
OPENEYE_Name	[1-[3-(4,6-difluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)-4-pyridyl]azetidin-3-yl]methanamine
SMILES	c1c(cc(cc1C)F)c2cncc(c2N3CC(C3)CN)c4nc5c([nH]4)cc(cc5F)F
Canonical_SMILES	NCC1CN(C1)c1c(cncc1c1cc(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)/f/h29H
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)
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:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHHHH/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;/rC:8.4079,-1.8896,0;6.904,-2.7551,0;8.4054,-3.6247,0;.868,1.5137,0;;7.041,.5025,0;5.5396,1.3721,0;7.4078,-1.8853,0;6.5371,-.3673,0;5.0358,.5023,0;8.9092,-2.7549,0;1.736,-.0013,0;1.736,1.0058,0;5.5371,-.363,0;7.4002,-3.6293,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;4.0697,-1.4858,0;5.2934,-2.1945,0;4.3272,-2.452,0;9.9092,-2.7549,0;4.7777,-4.143,0;6.5447,1.3767,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0359,-1.2283,0;5.0352,-5.1093,0;6.899,-4.4946,0;-.8675,1.5033,0;.8674,-1.4979,0;8.6585,-1.4569,0;6.404,-2.753,0;8.656,-4.0574,0;.868,2.0137,0;-.4327,-.2506,0;7.541,.5004,0;5.2889,1.8048,0;3.5866,-1.6145,0;3.941,-1.0026,0;5.7765,-2.0658,0;5.4221,-2.6777,0;3.844,-2.5807,0;9.9092,-3.2549,0;9.9091,-2.2549,0;10.4092,-2.7548,0;4.2946,-4.2717,0;5.2609,-4.0142,0;2.8483,1.7923,0;5.518,-5.2393,0;4.6812,-5.4623,0;
Duplicates	CHEMBL5188855_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188855_p0.sdf