CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106152 (6460)

Formula C₂₂H₂₀F₆N₅O₄PS

MW 595.46

InChIKey MUDAUDYOYACMQN-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 62

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 2

XLogP3 0

XLogP 5.5

logP 6.6191

PSA 149.49

MR 130.203

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.19987

PM7_Total_Energy_ev -8231.77158

PM7_Electronic_Energy_ev -73055.6552

PM7_Dipole_Debye 6.23298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 451.48

PM7_COSMO_Volue_cubic_ang 609.84

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 2.792089648982848

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

SMILES c1ccc2cc(ccc2c1)Sc3c4c(nc(n3)N)n(cn4)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES Nc1nc(Sc2ccc3c(c2)cccc3)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2

InChI 1/C22H20F6N5O4PS/c23-21(24,25)10-36-38(34,37-11-22(26,27)28)13-35-8-7-33-12-30-17-18(33)31-20(29)32-19(17)39-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,12H,7-8,10-11,13H2,(H2,29,31,32)/f/h29H2

InChI_3D 1S/C22H20F6N5O4PS/c23-21(24,25)10-36-38(34,37-11-22(26,27)28)13-35-8-7-33-12-30-17-18(33)31-20(29)32-19(17)39-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,12H,7-8,10-11,13H2,(H2,29,31,32)

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,7,18,19,8,20,9,10,12,11,13,14,15,21,22,32,33,34,35,36,37,27,23,24,25,26,28,29,30,31,38,39/E:(10,11)(21,22)(23,24,25,26,27,28)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;;s6d7;d11;s11;;;s16;;;;s18;s19;d8s11;s13d15;d14s15;s8s13s16;s15;;s17s20;s18;s19;s21;s21;s21;s22;s22;s22;s20d28s30s31;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;/rC:-4.3398,2.507,0;-4.3395,1.5013,0;-3.472,3.005,0;-3.4715,.9937,0;-1.7361,3.0066,0;-.865,2.5057,0;-1.7382,.9953,0;2.4178,-1.0115,0;-2.6027,2.5074,0;-2.6037,1.5017,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;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;-4.7725,2.7575,0;-4.7732,1.2524,0;-3.4723,3.505,0;-3.4714,.4937,0;-1.7363,3.5066,0;-.4321,2.7559,0;-1.7394,.4953,0;2.9178,-1.0115,0;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 CHEMBL106152

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106152.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106152.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106152.sdf

Formula	C₂₂H₂₀F₆N₅O₄PS
MW	595.46
InChIKey	MUDAUDYOYACMQN-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	62
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	2
XLogP3	0
XLogP	5.5
logP	6.6191
PSA	149.49
MR	130.203
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.19987
PM7_Total_Energy_ev	-8231.77158
PM7_Electronic_Energy_ev	-73055.6552
PM7_Dipole_Debye	6.23298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	451.48
PM7_COSMO_Volue_cubic_ang	609.84
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	2.792089648982848
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(2-naphthylsulfanyl)purin-2-amine
SMILES	c1ccc2cc(ccc2c1)Sc3c4c(nc(n3)N)n(cn4)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	Nc1nc(Sc2ccc3c(c2)cccc3)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2
InChI	1/C22H20F6N5O4PS/c23-21(24,25)10-36-38(34,37-11-22(26,27)28)13-35-8-7-33-12-30-17-18(33)31-20(29)32-19(17)39-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,12H,7-8,10-11,13H2,(H2,29,31,32)/f/h29H2
InChI_3D	1S/C22H20F6N5O4PS/c23-21(24,25)10-36-38(34,37-11-22(26,27)28)13-35-8-7-33-12-30-17-18(33)31-20(29)32-19(17)39-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,12H,7-8,10-11,13H2,(H2,29,31,32)
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,7,18,19,8,20,9,10,12,11,13,14,15,21,22,32,33,34,35,36,37,27,23,24,25,26,28,29,30,31,38,39/E:(10,11)(21,22)(23,24,25,26,27,28)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;;s6d7;d11;s11;;;s16;;;;s18;s19;d8s11;s13d15;d14s15;s8s13s16;s15;;s17s20;s18;s19;s21;s21;s21;s22;s22;s22;s20d28s30s31;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;/rC:-4.3398,2.507,0;-4.3395,1.5013,0;-3.472,3.005,0;-3.4715,.9937,0;-1.7361,3.0066,0;-.865,2.5057,0;-1.7382,.9953,0;2.4178,-1.0115,0;-2.6027,2.5074,0;-2.6037,1.5017,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;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;-4.7725,2.7575,0;-4.7732,1.2524,0;-3.4723,3.505,0;-3.4714,.4937,0;-1.7363,3.5066,0;-.4321,2.7559,0;-1.7394,.4953,0;2.9178,-1.0115,0;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	CHEMBL106152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106152.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106152.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106152.sdf