CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107249 (7719)

Formula C₂₀H₂₂F₆N₅O₄PS

MW 573.46

InChIKey ZQRCFZJBYIIGPV-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 61

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 5.1

logP 6.0283

PSA 149.49

MR 122.47

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.26433

PM7_Total_Energy_ev -8013.86376

PM7_Electronic_Energy_ev -70745.45682

PM7_Dipole_Debye 4.30556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 417.8

PM7_COSMO_Volue_cubic_ang 604.43

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.1299800475687105

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

SMILES c1cc(ccc1CC)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES CCc1ccc(cc1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

InChI 1/C20H22F6N5O4PS/c1-2-13-3-5-14(6-4-13)37-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-36(32,34-9-19(21,22)23)35-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)/f/h27H2

InChI_3D 1S/C20H22F6N5O4PS/c1-2-13-3-5-14(6-4-13)37-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-36(32,34-9-19(21,22)23)35-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)

AuxInfo 1/1/N:12,13,1,2,3,4,14,15,16,17,5,18,6,8,7,9,10,11,19,20,30,31,32,33,34,35,25,21,22,23,24,26,27,28,29,36,37/E:(3,4)(5,6)(9,10)(19,20)(21,22,23,24,25,26)(34,35)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s6s12;;s14;;;;s16;s17;d5s7;s9d11;d10s11;s5s9s14;s11;;s15s18;s16;s17;s19;s19;s19;s20;s20;s20;s18d26s28s29;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;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;-4.3391,3.5052,0;-3.4731,3.0052,0;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;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;-4.0891,3.9382,0;-4.5891,3.0722,0;-4.7721,3.7552,0;-3.2231,3.4382,0;-3.7231,2.5722,0;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 CHEMBL107249

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107249.sdf

Formula	C₂₀H₂₂F₆N₅O₄PS
MW	573.46
InChIKey	ZQRCFZJBYIIGPV-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	61
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	5.1
logP	6.0283
PSA	149.49
MR	122.47
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.26433
PM7_Total_Energy_ev	-8013.86376
PM7_Electronic_Energy_ev	-70745.45682
PM7_Dipole_Debye	4.30556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	417.8
PM7_COSMO_Volue_cubic_ang	604.43
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.1299800475687105
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethylphenyl)sulfanyl-purin-2-amine
SMILES	c1cc(ccc1CC)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	CCc1ccc(cc1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI	1/C20H22F6N5O4PS/c1-2-13-3-5-14(6-4-13)37-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-36(32,34-9-19(21,22)23)35-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)/f/h27H2
InChI_3D	1S/C20H22F6N5O4PS/c1-2-13-3-5-14(6-4-13)37-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-36(32,34-9-19(21,22)23)35-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)
AuxInfo	1/1/N:12,13,1,2,3,4,14,15,16,17,5,18,6,8,7,9,10,11,19,20,30,31,32,33,34,35,25,21,22,23,24,26,27,28,29,36,37/E:(3,4)(5,6)(9,10)(19,20)(21,22,23,24,25,26)(34,35)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s6s12;;s14;;;;s16;s17;d5s7;s9d11;d10s11;s5s9s14;s11;;s15s18;s16;s17;s19;s19;s19;s20;s20;s20;s18d26s28s29;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;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;-4.3391,3.5052,0;-3.4731,3.0052,0;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;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;-4.0891,3.9382,0;-4.5891,3.0722,0;-4.7721,3.7552,0;-3.2231,3.4382,0;-3.7231,2.5722,0;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	CHEMBL107249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107249.sdf