CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104516 (4699)

Formula C₁₉H₂₀F₆N₅O₄PS

MW 559.43

InChIKey RBEHHGYUJHPHCI-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

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 1

XLogP3 0

XLogP 4.74

logP 5.7743

PSA 149.49

MR 117.663

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.48601

PM7_Total_Energy_ev -7863.89666

PM7_Electronic_Energy_ev -65926.31905

PM7_Dipole_Debye 5.70896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 437.69

PM7_COSMO_Volue_cubic_ang 587.46

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.047244483120977

OPENEYE_Name 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(m-tolylsulfanyl)purin-2-amine

SMILES c1cc(cc(c1)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)C

Canonical_SMILES Cc1cccc(c1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

InChI 1/C19H20F6N5O4PS/c1-12-3-2-4-13(7-12)36-16-14-15(28-17(26)29-16)30(10-27-14)5-6-32-11-35(31,33-8-18(20,21)22)34-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)/f/h26H2

InChI_3D 1S/C19H20F6N5O4PS/c1-12-3-2-4-13(7-12)36-16-14-15(28-17(26)29-16)30(10-27-14)5-6-32-11-35(31,33-8-18(20,21)22)34-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)

AuxInfo 1/1/N:12,1,2,3,13,14,4,15,16,5,17,6,8,7,9,10,11,18,19,29,30,31,32,33,34,24,20,21,22,23,25,26,27,28,35,36/E:(8,9)(18,19)(20,21,22,23,24,25)(33,34)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d3s4;d7;s7;;s6;;s13;;;;s15;s16;d5s7;s9d11;d10s11;s5s9s13;s11;;s14s17;s15;s16;s18;s18;s18;s19;s19;s19;s17d25s27s28;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-2.61,1.5052,0;-2.6071,2.5052,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-1.7425,3.0077,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7439,4.0077,0;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;.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;-3.0434,1.2558,0;-3.0401,2.7552,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;-1.2439,4.0085,0;-2.2439,4.007,0;-1.7447,4.5077,0;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;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL104516

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104516.sdf

Formula	C₁₉H₂₀F₆N₅O₄PS
MW	559.43
InChIKey	RBEHHGYUJHPHCI-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
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	1
XLogP3	0
XLogP	4.74
logP	5.7743
PSA	149.49
MR	117.663
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.48601
PM7_Total_Energy_ev	-7863.89666
PM7_Electronic_Energy_ev	-65926.31905
PM7_Dipole_Debye	5.70896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	437.69
PM7_COSMO_Volue_cubic_ang	587.46
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.047244483120977
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(m-tolylsulfanyl)purin-2-amine
SMILES	c1cc(cc(c1)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)C
Canonical_SMILES	Cc1cccc(c1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI	1/C19H20F6N5O4PS/c1-12-3-2-4-13(7-12)36-16-14-15(28-17(26)29-16)30(10-27-14)5-6-32-11-35(31,33-8-18(20,21)22)34-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)/f/h26H2
InChI_3D	1S/C19H20F6N5O4PS/c1-12-3-2-4-13(7-12)36-16-14-15(28-17(26)29-16)30(10-27-14)5-6-32-11-35(31,33-8-18(20,21)22)34-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)
AuxInfo	1/1/N:12,1,2,3,13,14,4,15,16,5,17,6,8,7,9,10,11,18,19,29,30,31,32,33,34,24,20,21,22,23,25,26,27,28,35,36/E:(8,9)(18,19)(20,21,22,23,24,25)(33,34)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d3s4;d7;s7;;s6;;s13;;;;s15;s16;d5s7;s9d11;d10s11;s5s9s13;s11;;s14s17;s15;s16;s18;s18;s18;s19;s19;s19;s17d25s27s28;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-2.61,1.5052,0;-2.6071,2.5052,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-1.7425,3.0077,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7439,4.0077,0;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;.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;-3.0434,1.2558,0;-3.0401,2.7552,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;-1.2439,4.0085,0;-2.2439,4.007,0;-1.7447,4.5077,0;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;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL104516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104516.sdf