CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106477 (6830)

Formula C₁₈H₁₈F₆N₅O₄PS

MW 545.4

InChIKey JJLWXCPEQYXFFT-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 55

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 4.45

logP 5.4659

PSA 149.49

MR 112.697

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.78402

PM7_Total_Energy_ev -7713.62786

PM7_Electronic_Energy_ev -63826.41443

PM7_Dipole_Debye 7.01156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 413.53

PM7_COSMO_Volue_cubic_ang 552.93

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 2.841091138903672

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

SMILES c1ccc(cc1)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES Nc1nc(Sc2ccccc2)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2

InChI 1/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)/f/h25H2

InChI_3D 1S/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)

AuxInfo 1/1/N:1,2,3,4,5,12,13,14,15,6,16,8,7,9,10,11,17,18,28,29,30,31,32,33,23,19,20,21,22,24,25,26,27,34,35/E:(2,3)(4,5)(8,9)(17,18)(19,20,21,22,23,24)(32,33)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;;;;s14;s15;d6s7;s9d11;d10s11;s6s9s12;s11;;s13s16;s14;s15;s17;s17;s17;s18;s18;s18;s16d24s26s27;s8s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;/rC:-2.6071,2.5052,0;-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;-.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;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;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 CHEMBL106477

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106477.sdf

Formula	C₁₈H₁₈F₆N₅O₄PS
MW	545.4
InChIKey	JJLWXCPEQYXFFT-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	55
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	4.45
logP	5.4659
PSA	149.49
MR	112.697
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.78402
PM7_Total_Energy_ev	-7713.62786
PM7_Electronic_Energy_ev	-63826.41443
PM7_Dipole_Debye	7.01156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	413.53
PM7_COSMO_Volue_cubic_ang	552.93
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	2.841091138903672
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-phenylsulfanyl-purin-2-amine
SMILES	c1ccc(cc1)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	Nc1nc(Sc2ccccc2)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2
InChI	1/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)/f/h25H2
InChI_3D	1S/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)
AuxInfo	1/1/N:1,2,3,4,5,12,13,14,15,6,16,8,7,9,10,11,17,18,28,29,30,31,32,33,23,19,20,21,22,24,25,26,27,34,35/E:(2,3)(4,5)(8,9)(17,18)(19,20,21,22,23,24)(32,33)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFPSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;;;;s14;s15;d6s7;s9d11;d10s11;s6s9s12;s11;;s13s16;s14;s15;s17;s17;s17;s18;s18;s18;s16d24s26s27;s8s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;/rC:-2.6071,2.5052,0;-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;-.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;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;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	CHEMBL106477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106477.sdf