CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189678_p0 (2531776)

Formula C₂₂H₁₈F₃N₅

MW 409.42

InChIKey MYHJKTDZAPCJBO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

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 3.87

logP 4.8694

PSA 70.83

MR 111.984

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.67626

PM7_Total_Energy_ev -5270.42571

PM7_Electronic_Energy_ev -41142.76956

PM7_Dipole_Debye 8.37993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 387.22

PM7_COSMO_Volue_cubic_ang 463.11

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -5.1865

PM7_Electronigativity_ev 5.1865

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 3.3395136250775916

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

SMILES c1cc(cc(c1)F)c2cncc(c2N3CC(C3)CN)c4nc5c([nH]4)cc(cc5F)F

Canonical_SMILES NCC1CN(C1)c1c(cncc1c1cccc(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)/f/h28H

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)

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:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHH/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;/rC:7.4004,-3.6203,0;6.9066,-2.7507,0;8.4056,-3.6246,0;8.413,-1.8896,0;.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;1.736,-.0013,0;1.736,1.0058,0;5.5371,-.363,0;8.917,-2.7593,0;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;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;9.917,-2.7636,0;-.8675,1.5033,0;.8674,-1.4979,0;7.1479,-4.0519,0;6.4066,-2.7485,0;8.6524,-4.0594,0;8.6636,-1.457,0;.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;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 CHEMBL5189678_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p0.sdf

Formula	C₂₂H₁₈F₃N₅
MW	409.42
InChIKey	MYHJKTDZAPCJBO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
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	3.87
logP	4.8694
PSA	70.83
MR	111.984
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.67626
PM7_Total_Energy_ev	-5270.42571
PM7_Electronic_Energy_ev	-41142.76956
PM7_Dipole_Debye	8.37993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	387.22
PM7_COSMO_Volue_cubic_ang	463.11
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-5.1865
PM7_Electronigativity_ev	5.1865
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	3.3395136250775916
OPENEYE_Name	[1-[3-(4,6-difluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-pyridyl]azetidin-3-yl]methanamine
SMILES	c1cc(cc(c1)F)c2cncc(c2N3CC(C3)CN)c4nc5c([nH]4)cc(cc5F)F
Canonical_SMILES	NCC1CN(C1)c1c(cncc1c1cccc(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)/f/h28H
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)
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:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHH/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;/rC:7.4004,-3.6203,0;6.9066,-2.7507,0;8.4056,-3.6246,0;8.413,-1.8896,0;.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;1.736,-.0013,0;1.736,1.0058,0;5.5371,-.363,0;8.917,-2.7593,0;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;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;9.917,-2.7636,0;-.8675,1.5033,0;.8674,-1.4979,0;7.1479,-4.0519,0;6.4066,-2.7485,0;8.6524,-4.0594,0;8.6636,-1.457,0;.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;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	CHEMBL5189678_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189678_p0.sdf