CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101810_s0_p0 (1944)

Formula C₂₂H₂₃F₄N₅O₂

MW 465.46

InChIKey QYNHHEWCMHMCIH-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.569

PSA 82.54

MR 115.857

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.40889

PM7_Total_Energy_ev -6395.90765

PM7_Electronic_Energy_ev -51870.01212

PM7_Dipole_Debye 2.72515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.165

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 433.65

PM7_COSMO_Volue_cubic_ang 526.37

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.165

PM7_Energy_Gap_ev 7.153

PM7_Global_Hardness_ev 3.5765

PM7_Global_Softness_ev 0.2796029637914162

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -0.894125

PM7_Electrophilicity_ev 2.9434268488745983

OPENEYE_Name (2~{R})-1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol

SMILES c1cc(c(cc1C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O)F

Canonical_SMILES CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(ccc1F)C(F)(F)F)O)C

InChI 1/C22H23F4N5O2/c1-31(2)12-16(32)13-33-17-6-4-15(5-7-17)28-21-27-10-9-20(30-21)29-19-11-14(22(24,25)26)3-8-18(19)23/h3-11,16,32H,12-13H2,1-2H3,(H2,27,28,29,30)/f/h28-29H

InChI_3D 1S/C22H23F4N5O2/c1-31(2)12-16(32)13-33-17-6-4-15(5-7-17)28-21-27-10-9-20(30-21)29-19-11-14(22(24,25)26)3-8-18(19)23/h3-11,16,32H,12-13H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,9,8,19,20,10,11,21,13,14,12,15,16,22,30,31,32,33,23,26,25,24,27,28,29/E:(1,2)(4,5)(6,7)(24,25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s8;s4d5;s6d12;s7;;;;;;s19s20;s10;s9d16;d15s16;s12s15;s11s16;s17s18s19;s21;s13s20;s14;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;s28;/rC:-2.3891,-3.3674,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;-2.3833,-2.3674,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;6.0609,-3.5126,0;6.0667,-1.5126,0;6.0638,-2.5126,0;-3.2478,-1.8649,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;6.058,-4.5126,0;7.0638,-2.5155,0;6.0696,-.5126,0;.2194,-3.8803,0;-2.7453,-1.0003,0;-3.7504,-2.7294,0;-4.1124,-1.3623,0;-2.8232,-3.6155,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;4.9418,-4.5764,0;5.4393,-5.4438,0;4.7568,-5.2589,0;6.6713,-5.4474,0;7.1738,-4.5828,0;7.3549,-5.2664,0;5.5609,-3.5112,0;6.5609,-3.5141,0;6.5667,-1.5141,0;5.5667,-1.5112,0;5.5638,-2.5112,0;1.3004,-1.7476,0;2.6037,2.0026,0;7.3125,-2.9492,0;

Duplicates CHEMBL101810_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p0.sdf

Formula	C₂₂H₂₃F₄N₅O₂
MW	465.46
InChIKey	QYNHHEWCMHMCIH-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.569
PSA	82.54
MR	115.857
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.40889
PM7_Total_Energy_ev	-6395.90765
PM7_Electronic_Energy_ev	-51870.01212
PM7_Dipole_Debye	2.72515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.165
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	433.65
PM7_COSMO_Volue_cubic_ang	526.37
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.165
PM7_Energy_Gap_ev	7.153
PM7_Global_Hardness_ev	3.5765
PM7_Global_Softness_ev	0.2796029637914162
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-0.894125
PM7_Electrophilicity_ev	2.9434268488745983
OPENEYE_Name	(2~{R})-1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILES	c1cc(c(cc1C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O)F
Canonical_SMILES	CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(ccc1F)C(F)(F)F)O)C
InChI	1/C22H23F4N5O2/c1-31(2)12-16(32)13-33-17-6-4-15(5-7-17)28-21-27-10-9-20(30-21)29-19-11-14(22(24,25)26)3-8-18(19)23/h3-11,16,32H,12-13H2,1-2H3,(H2,27,28,29,30)/f/h28-29H
InChI_3D	1S/C22H23F4N5O2/c1-31(2)12-16(32)13-33-17-6-4-15(5-7-17)28-21-27-10-9-20(30-21)29-19-11-14(22(24,25)26)3-8-18(19)23/h3-11,16,32H,12-13H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,9,8,19,20,10,11,21,13,14,12,15,16,22,30,31,32,33,23,26,25,24,27,28,29/E:(1,2)(4,5)(6,7)(24,25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s8;s4d5;s6d12;s7;;;;;;s19s20;s10;s9d16;d15s16;s12s15;s11s16;s17s18s19;s21;s13s20;s14;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;s28;/rC:-2.3891,-3.3674,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;-2.3833,-2.3674,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;6.0609,-3.5126,0;6.0667,-1.5126,0;6.0638,-2.5126,0;-3.2478,-1.8649,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;6.058,-4.5126,0;7.0638,-2.5155,0;6.0696,-.5126,0;.2194,-3.8803,0;-2.7453,-1.0003,0;-3.7504,-2.7294,0;-4.1124,-1.3623,0;-2.8232,-3.6155,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;4.9418,-4.5764,0;5.4393,-5.4438,0;4.7568,-5.2589,0;6.6713,-5.4474,0;7.1738,-4.5828,0;7.3549,-5.2664,0;5.5609,-3.5112,0;6.5609,-3.5141,0;6.5667,-1.5141,0;5.5667,-1.5112,0;5.5638,-2.5112,0;1.3004,-1.7476,0;2.6037,2.0026,0;7.3125,-2.9492,0;
Duplicates	CHEMBL101810_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p0.sdf