CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187755 (2529692)

Formula C₂₂H₂₇ClFN₅O₃

MW 463.94

InChIKey QYJLBHRAPDJOSO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.7288

PSA 105.32

MR 120.894

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.32522

PM7_Total_Energy_ev -5615.7073

PM7_Electronic_Energy_ev -49796.54222

PM7_Dipole_Debye 6.70879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 440.49

PM7_COSMO_Volue_cubic_ang 530.72

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.989203460917112

OPENEYE_Name (3~{S},4~{R})-4-[[5-chloro-4-[7-fluoro-2-(1-hydroxy-1-methyl-ethyl)-3-isopropyl-benzimidazol-5-yl]pyrimidin-2-yl]amino]tetrahydropyran-3-ol

SMILES c1c(cc(c2c1n(c(n2)C(C)(C)O)C(C)C)F)c3c(cnc(n3)NC4CCOCC4O)Cl

Canonical_SMILES O[C@@H]1COCC[C@H]1Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C(O)(C)C)Cl

InChI 1/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/f/h26H

InChI_3D 1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1

AuxInfo 1/1/N:17,18,19,20,12,13,2,1,3,14,21,4,8,7,15,6,16,9,5,10,11,22,32,31,23,27,24,25,26,29,30,28/E:(1,2)(3,4)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;d3;s4s8;;;;s12;;s12;s14s15;;;;;s17s18;s10s19s20;s3d11;s5d10;d9s11;s6s10s21;s11s15;s13s14;s16;s22;s7;s8;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s27;s29;s30;/rC:.868,1.5137,0;;-2.6025,1.4984,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-1.7306,.9984,0;-.8675,1.5033,0;3.2858,.5022,0;-1.7395,3.0033,0;-4.2406,5.0481,0;-4.5853,5.9923,0;-2.9556,6.5873,0;-3.2551,4.8783,0;-2.6108,5.6431,0;3.3119,3.2189,0;2.0518,2.5769,0;4.2859,-.4977,0;5.2858,.5023,0;3.0029,2.2678,0;4.2858,.5023,0;-2.6113,2.5033,0;2.6938,-.3126,0;-.8676,2.5033,0;2.6938,1.3168,0;-1.7395,4.0033,0;-3.9446,6.7667,0;-1.0953,6.5181,0;4.2857,1.5023,0;.8674,-1.4979,0;-1.7264,-.0016,0;.868,2.0137,0;-.4327,-.2506,0;-3.0341,1.2459,0;-4.2392,4.5481,0;-4.7328,4.9603,0;-5.0176,5.741,0;-4.9086,6.3738,0;-2.9541,7.0873,0;-2.4631,6.6737,0;-3.4252,4.4081,0;-2.2898,5.2598,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.7859,-.4977,0;4.2859,-.9977,0;3.7859,-.4978,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;3.4784,2.1133,0;-1.3065,4.2533,0;-.6623,6.2681,0;4.7187,1.7523,0;

Duplicates CHEMBL5187755

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187755.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187755.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187755.sdf

Formula	C₂₂H₂₇ClFN₅O₃
MW	463.94
InChIKey	QYJLBHRAPDJOSO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.7288
PSA	105.32
MR	120.894
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.32522
PM7_Total_Energy_ev	-5615.7073
PM7_Electronic_Energy_ev	-49796.54222
PM7_Dipole_Debye	6.70879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	440.49
PM7_COSMO_Volue_cubic_ang	530.72
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.989203460917112
OPENEYE_Name	(3~{S},4~{R})-4-[[5-chloro-4-[7-fluoro-2-(1-hydroxy-1-methyl-ethyl)-3-isopropyl-benzimidazol-5-yl]pyrimidin-2-yl]amino]tetrahydropyran-3-ol
SMILES	c1c(cc(c2c1n(c(n2)C(C)(C)O)C(C)C)F)c3c(cnc(n3)NC4CCOCC4O)Cl
Canonical_SMILES	O[C@@H]1COCC[C@H]1Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C(O)(C)C)Cl
InChI	1/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/f/h26H
InChI_3D	1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1
AuxInfo	1/1/N:17,18,19,20,12,13,2,1,3,14,21,4,8,7,15,6,16,9,5,10,11,22,32,31,23,27,24,25,26,29,30,28/E:(1,2)(3,4)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;d3;s4s8;;;;s12;;s12;s14s15;;;;;s17s18;s10s19s20;s3d11;s5d10;d9s11;s6s10s21;s11s15;s13s14;s16;s22;s7;s8;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s27;s29;s30;/rC:.868,1.5137,0;;-2.6025,1.4984,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-1.7306,.9984,0;-.8675,1.5033,0;3.2858,.5022,0;-1.7395,3.0033,0;-4.2406,5.0481,0;-4.5853,5.9923,0;-2.9556,6.5873,0;-3.2551,4.8783,0;-2.6108,5.6431,0;3.3119,3.2189,0;2.0518,2.5769,0;4.2859,-.4977,0;5.2858,.5023,0;3.0029,2.2678,0;4.2858,.5023,0;-2.6113,2.5033,0;2.6938,-.3126,0;-.8676,2.5033,0;2.6938,1.3168,0;-1.7395,4.0033,0;-3.9446,6.7667,0;-1.0953,6.5181,0;4.2857,1.5023,0;.8674,-1.4979,0;-1.7264,-.0016,0;.868,2.0137,0;-.4327,-.2506,0;-3.0341,1.2459,0;-4.2392,4.5481,0;-4.7328,4.9603,0;-5.0176,5.741,0;-4.9086,6.3738,0;-2.9541,7.0873,0;-2.4631,6.6737,0;-3.4252,4.4081,0;-2.2898,5.2598,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.7859,-.4977,0;4.2859,-.9977,0;3.7859,-.4978,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;3.4784,2.1133,0;-1.3065,4.2533,0;-.6623,6.2681,0;4.7187,1.7523,0;
Duplicates	CHEMBL5187755
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187755.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187755.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187755.sdf