CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107730 (8270)

Formula C₂₂H₂₆F₆N₅O₅PS

MW 617.51

InChIKey MXRJTTVXHFPXDB-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.69

logP 6.6448

PSA 158.72

MR 133.61

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -470.50055

PM7_Total_Energy_ev -8608.67609

PM7_Electronic_Energy_ev -77691.73432

PM7_Dipole_Debye 4.73464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 500.95

PM7_COSMO_Volue_cubic_ang 663.74

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.9858749178604285

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

SMILES c1cc(ccc1OCCCC)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES CCCCOc1ccc(cc1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

InChI 1/C22H26F6N5O5PS/c1-2-3-9-36-15-4-6-16(7-5-15)40-19-17-18(31-20(29)32-19)33(13-30-17)8-10-35-14-39(34,37-11-21(23,24)25)38-12-22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3,(H2,29,31,32)/f/h29H2

InChI_3D 1S/C22H26F6N5O5PS/c1-2-3-9-36-15-4-6-16(7-5-15)40-19-17-18(31-20(29)32-19)33(13-30-17)8-10-35-14-39(34,37-11-21(23,24)25)38-12-22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3,(H2,29,31,32)

AuxInfo 1/1/N:12,13,14,1,2,3,4,15,16,17,18,19,5,20,7,8,6,9,10,11,21,22,33,34,35,36,37,38,27,23,24,25,26,28,30,29,31,32,39,40/E:(4,5)(6,7)(11,12)(21,22)(23,24,25,26,27,28)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s13;;s14;s15;;;;s18;s19;d5s6;s9d11;d10s11;s5s9s15;s11;;s7s16;s17s20;s18;s19;s21;s21;s21;s22;s22;s22;s20d28s31s32;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;/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;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,7.0052,0;-3.4731,6.0052,0;-3.4731,5.0052,0;2.1348,-2.7774,0;-3.4731,4.0052,0;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;-3.4731,3.0052,0;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;-3.9731,7.0052,0;-2.9731,7.0052,0;-3.4731,7.5052,0;-2.9731,6.0052,0;-3.9731,6.0052,0;-2.9731,5.0052,0;-3.9731,5.0052,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-3.9731,4.0052,0;-2.9731,4.0052,0;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 CHEMBL107730

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107730.sdf

Formula	C₂₂H₂₆F₆N₅O₅PS
MW	617.51
InChIKey	MXRJTTVXHFPXDB-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.69
logP	6.6448
PSA	158.72
MR	133.61
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-470.50055
PM7_Total_Energy_ev	-8608.67609
PM7_Electronic_Energy_ev	-77691.73432
PM7_Dipole_Debye	4.73464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	500.95
PM7_COSMO_Volue_cubic_ang	663.74
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.9858749178604285
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-butoxyphenyl)sulfanyl-purin-2-amine
SMILES	c1cc(ccc1OCCCC)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	CCCCOc1ccc(cc1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI	1/C22H26F6N5O5PS/c1-2-3-9-36-15-4-6-16(7-5-15)40-19-17-18(31-20(29)32-19)33(13-30-17)8-10-35-14-39(34,37-11-21(23,24)25)38-12-22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3,(H2,29,31,32)/f/h29H2
InChI_3D	1S/C22H26F6N5O5PS/c1-2-3-9-36-15-4-6-16(7-5-15)40-19-17-18(31-20(29)32-19)33(13-30-17)8-10-35-14-39(34,37-11-21(23,24)25)38-12-22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3,(H2,29,31,32)
AuxInfo	1/1/N:12,13,14,1,2,3,4,15,16,17,18,19,5,20,7,8,6,9,10,11,21,22,33,34,35,36,37,38,27,23,24,25,26,28,30,29,31,32,39,40/E:(4,5)(6,7)(11,12)(21,22)(23,24,25,26,27,28)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s13;;s14;s15;;;;s18;s19;d5s6;s9d11;d10s11;s5s9s15;s11;;s7s16;s17s20;s18;s19;s21;s21;s21;s22;s22;s22;s20d28s31s32;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;/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;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,7.0052,0;-3.4731,6.0052,0;-3.4731,5.0052,0;2.1348,-2.7774,0;-3.4731,4.0052,0;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;-3.4731,3.0052,0;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;-3.9731,7.0052,0;-2.9731,7.0052,0;-3.4731,7.5052,0;-2.9731,6.0052,0;-3.9731,6.0052,0;-2.9731,5.0052,0;-3.9731,5.0052,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-3.9731,4.0052,0;-2.9731,4.0052,0;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	CHEMBL107730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107730.sdf