CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101810_s0_p7 (1945)

Formula C₂₂H₂₄F₄N₅O₂

MW 466.46

InChIKey QYNHHEWCMHMCIH-UMCUWQQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.1519

PSA 83.74

MR 117.115

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.91217

PM7_Total_Energy_ev -6403.26553

PM7_Electronic_Energy_ev -54285.26966

PM7_Dipole_Debye 13.39465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.842

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 413.55

PM7_COSMO_Volue_cubic_ang 534.32

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 10.842

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -7.3295

PM7_Electronigativity_ev 7.3295

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 7.647198612099644

OPENEYE_Name [(2~{R})-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1cc(c(cc1C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F

Canonical_SMILES C[NH+](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)/p+1/fC22H24F4N5O2/h28-29,31H/q+1

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)/p+1/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:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;-3.2478,-1.8649,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.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;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;

Duplicates CHEMBL101810_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p7.sdf

Formula	C₂₂H₂₄F₄N₅O₂
MW	466.46
InChIKey	QYNHHEWCMHMCIH-UMCUWQQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.1519
PSA	83.74
MR	117.115
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.91217
PM7_Total_Energy_ev	-6403.26553
PM7_Electronic_Energy_ev	-54285.26966
PM7_Dipole_Debye	13.39465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.842
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	413.55
PM7_COSMO_Volue_cubic_ang	534.32
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	10.842
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-7.3295
PM7_Electronigativity_ev	7.3295
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	7.647198612099644
OPENEYE_Name	[(2~{R})-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F
Canonical_SMILES	C[NH+](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)/p+1/fC22H24F4N5O2/h28-29,31H/q+1
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)/p+1/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:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;-3.2478,-1.8649,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.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;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
Duplicates	CHEMBL101810_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101810_s0_p7.sdf