CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107842 (8389)

Formula C₂₁H₂₄F₆N₅O₄PS

MW 587.48

InChIKey PSANGLKPOILXHX-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 6.5893

PSA 149.49

MR 127.277

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.28479

PM7_Total_Energy_ev -8163.53695

PM7_Electronic_Energy_ev -71656.10804

PM7_Dipole_Debye 7.06555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 462.1

PM7_COSMO_Volue_cubic_ang 620.86

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.778970987819569

OPENEYE_Name 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isopropylphenyl)sulfanyl-purin-2-amine

SMILES c1cc(ccc1C(C)C)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES Nc1nc(Sc2ccc(cc2)C(C)C)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2

InChI 1/C21H24F6N5O4PS/c1-13(2)14-3-5-15(6-4-14)38-18-16-17(30-19(28)31-18)32(11-29-16)7-8-34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h3-6,11,13H,7-10,12H2,1-2H3,(H2,28,30,31)/f/h28H2

InChI_3D 1S/C21H24F6N5O4PS/c1-13(2)14-3-5-15(6-4-14)38-18-16-17(30-19(28)31-18)32(11-29-16)7-8-34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h3-6,11,13H,7-10,12H2,1-2H3,(H2,28,30,31)

AuxInfo 1/1/N:12,13,1,2,3,4,14,15,16,17,5,18,19,6,8,7,9,10,11,20,21,31,32,33,34,35,36,26,22,23,24,25,27,28,29,30,37,38/E:(1,2)(3,4)(5,6)(9,10)(20,21)(22,23,24,25,26,27)(35,36)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;;s14;;;;s6s12s13;s16;s17;d5s7;s9d11;d10s11;s5s9s14;s11;;s15s18;s16;s17;s20;s20;s20;s21;s21;s21;s18d27s29s30;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s26;s26;/rC:1.7425,3.0077,0;2.61,1.5052,0;.872,2.5051,0;1.7395,1.0026,0;2.4178,-1.0115,0;2.6071,2.5052,0;.868,-.5079,0;.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;2.9731,3.8712,0;3.9731,2.1392,0;2.1348,-2.7774,0;2.4437,-3.7284,0;1.4685,-7.1996,0;3.9886,-8.4838,0;3.0617,-5.6306,0;3.4731,3.0052,0;.5174,-7.5086,0;4.2976,-9.4349,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.3217,-6.2727,0;2.7527,-4.6795,0;2.4196,-6.8906,0;3.6796,-7.5327,0;.8264,-8.4596,0;.2085,-6.5575,0;-.4336,-7.8175,0;5.2486,-9.1259,0;3.3465,-9.7438,0;4.6065,-10.3859,0;3.3707,-6.5817,0;0,1,0;1.7432,3.5077,0;3.0434,1.2558,0;.4397,2.7564,0;1.7409,.5026,0;2.9178,-1.0115,0;2.5401,3.6212,0;3.4061,4.1212,0;2.7231,4.3042,0;4.4061,2.3892,0;3.5401,1.8892,0;4.2231,1.7062,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.314,-6.7241,0;1.623,-7.6751,0;3.5131,-8.6383,0;4.4641,-8.3293,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.9061,3.2552,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL107842

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107842.sdf

Formula	C₂₁H₂₄F₆N₅O₄PS
MW	587.48
InChIKey	PSANGLKPOILXHX-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	6.5893
PSA	149.49
MR	127.277
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.28479
PM7_Total_Energy_ev	-8163.53695
PM7_Electronic_Energy_ev	-71656.10804
PM7_Dipole_Debye	7.06555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	462.1
PM7_COSMO_Volue_cubic_ang	620.86
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.778970987819569
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isopropylphenyl)sulfanyl-purin-2-amine
SMILES	c1cc(ccc1C(C)C)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	Nc1nc(Sc2ccc(cc2)C(C)C)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2
InChI	1/C21H24F6N5O4PS/c1-13(2)14-3-5-15(6-4-14)38-18-16-17(30-19(28)31-18)32(11-29-16)7-8-34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h3-6,11,13H,7-10,12H2,1-2H3,(H2,28,30,31)/f/h28H2
InChI_3D	1S/C21H24F6N5O4PS/c1-13(2)14-3-5-15(6-4-14)38-18-16-17(30-19(28)31-18)32(11-29-16)7-8-34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h3-6,11,13H,7-10,12H2,1-2H3,(H2,28,30,31)
AuxInfo	1/1/N:12,13,1,2,3,4,14,15,16,17,5,18,19,6,8,7,9,10,11,20,21,31,32,33,34,35,36,26,22,23,24,25,27,28,29,30,37,38/E:(1,2)(3,4)(5,6)(9,10)(20,21)(22,23,24,25,26,27)(35,36)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;;s14;;;;s6s12s13;s16;s17;d5s7;s9d11;d10s11;s5s9s14;s11;;s15s18;s16;s17;s20;s20;s20;s21;s21;s21;s18d27s29s30;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s26;s26;/rC:1.7425,3.0077,0;2.61,1.5052,0;.872,2.5051,0;1.7395,1.0026,0;2.4178,-1.0115,0;2.6071,2.5052,0;.868,-.5079,0;.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;2.9731,3.8712,0;3.9731,2.1392,0;2.1348,-2.7774,0;2.4437,-3.7284,0;1.4685,-7.1996,0;3.9886,-8.4838,0;3.0617,-5.6306,0;3.4731,3.0052,0;.5174,-7.5086,0;4.2976,-9.4349,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.3217,-6.2727,0;2.7527,-4.6795,0;2.4196,-6.8906,0;3.6796,-7.5327,0;.8264,-8.4596,0;.2085,-6.5575,0;-.4336,-7.8175,0;5.2486,-9.1259,0;3.3465,-9.7438,0;4.6065,-10.3859,0;3.3707,-6.5817,0;0,1,0;1.7432,3.5077,0;3.0434,1.2558,0;.4397,2.7564,0;1.7409,.5026,0;2.9178,-1.0115,0;2.5401,3.6212,0;3.4061,4.1212,0;2.7231,4.3042,0;4.4061,2.3892,0;3.5401,1.8892,0;4.2231,1.7062,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.314,-6.7241,0;1.623,-7.6751,0;3.5131,-8.6383,0;4.4641,-8.3293,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.9061,3.2552,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL107842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107842.sdf