CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101557_s0_p7 (1643)

Formula C₂₂H₂₄F₄N₅O₂

MW 466.46

InChIKey OSCWQKTUILTARV-HREUWHBJNA-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 2.59

logP 3.1519

PSA 83.74

MR 117.115

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.04479

PM7_Total_Energy_ev -6402.97992

PM7_Electronic_Energy_ev -47115.86957

PM7_Dipole_Debye 39.78958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.452

PM7_LUMO_Energy_ev -4.387

PM7_COSMO_Area_square_ang 476.5

PM7_COSMO_Volue_cubic_ang 523.86

PM7_Electron_Affinity_ev 4.387

PM7_Ionization_Energy_ev 10.452

PM7_Energy_Gap_ev 6.065

PM7_Global_Hardness_ev 3.0325

PM7_Global_Softness_ev 0.3297609233305853

PM7_Chemical_Potential_ev -7.4195

PM7_Electronigativity_ev 7.4195

PM7_Back_Donation_Energy_ev -0.758125

PM7_Electrophilicity_ev 9.076501277823578

OPENEYE_Name [(2~{R})-3-[4-[[6-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1cc(c(cc1C(F)(F)F)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C

InChI 1/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/p+1/fC22H24F4N5O2/h29-31H/q+1

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

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,9,10,11,21,13,14,12,15,16,22,30,31,32,33,23,24,25,26,27,28,29/E:(1,2)(4,5)(6,7)(24,25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1d7;s2d3;s7;s4d5;s6d12;d8;s8;;;;;s19s20;s10;d9s15;s9d16;s11s15;s12s16;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:3.4744,-2.9924,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.6054,-3.4976,0;2.6025,-1.4924,0;;1.7348,1.0051,0;3.4685,-1.9924,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;4.3331,-1.4899,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;.8659,-3.5053,0;3.8305,-.6253,0;4.8356,-2.3544,0;5.1976,-.9873,0;3.9085,-3.2405,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;2.6083,-3.9976,0;2.6017,-.9924,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;

Duplicates CHEMBL101557_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101557_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101557_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101557_s0_p7.sdf

Formula	C₂₂H₂₄F₄N₅O₂
MW	466.46
InChIKey	OSCWQKTUILTARV-HREUWHBJNA-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	2.59
logP	3.1519
PSA	83.74
MR	117.115
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.04479
PM7_Total_Energy_ev	-6402.97992
PM7_Electronic_Energy_ev	-47115.86957
PM7_Dipole_Debye	39.78958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.452
PM7_LUMO_Energy_ev	-4.387
PM7_COSMO_Area_square_ang	476.5
PM7_COSMO_Volue_cubic_ang	523.86
PM7_Electron_Affinity_ev	4.387
PM7_Ionization_Energy_ev	10.452
PM7_Energy_Gap_ev	6.065
PM7_Global_Hardness_ev	3.0325
PM7_Global_Softness_ev	0.3297609233305853
PM7_Chemical_Potential_ev	-7.4195
PM7_Electronigativity_ev	7.4195
PM7_Back_Donation_Energy_ev	-0.758125
PM7_Electrophilicity_ev	9.076501277823578
OPENEYE_Name	[(2~{R})-3-[4-[[6-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1C(F)(F)F)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C
InChI	1/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/p+1/fC22H24F4N5O2/h29-31H/q+1
InChI_3D	1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/p+1/t16-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,9,10,11,21,13,14,12,15,16,22,30,31,32,33,23,24,25,26,27,28,29/E:(1,2)(4,5)(6,7)(24,25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1d7;s2d3;s7;s4d5;s6d12;d8;s8;;;;;s19s20;s10;d9s15;s9d16;s11s15;s12s16;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:3.4744,-2.9924,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.6054,-3.4976,0;2.6025,-1.4924,0;;1.7348,1.0051,0;3.4685,-1.9924,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;4.3331,-1.4899,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;.8659,-3.5053,0;3.8305,-.6253,0;4.8356,-2.3544,0;5.1976,-.9873,0;3.9085,-3.2405,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;2.6083,-3.9976,0;2.6017,-.9924,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;
Duplicates	CHEMBL101557_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101557_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101557_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101557_s0_p7.sdf