CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107674 (8201)

Formula C₂₀H₂₂F₆N₅O₅PS

MW 589.46

InChIKey HNUOJZGUQNVHRY-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 4.7

logP 5.8646

PSA 158.72

MR 123.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.81336

PM7_Total_Energy_ev -8308.62127

PM7_Electronic_Energy_ev -72796.21523

PM7_Dipole_Debye 7.60051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 456.23

PM7_COSMO_Volue_cubic_ang 602.03

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 2.7691560483870967

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

SMILES c1cc(ccc1OCC)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES CCOc1ccc(cc1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

InChI 1/C20H22F6N5O5PS/c1-2-34-13-3-5-14(6-4-13)38-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-37(32,35-9-19(21,22)23)36-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)/f/h27H2

InChI_3D 1S/C20H22F6N5O5PS/c1-2-34-13-3-5-14(6-4-13)38-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-37(32,35-9-19(21,22)23)36-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)

AuxInfo 1/1/N:12,14,1,2,3,4,13,15,16,17,5,18,7,8,6,9,10,11,19,20,31,32,33,34,35,36,25,21,22,23,24,26,28,27,29,30,37,38/E:(3,4)(5,6)(9,10)(19,20)(21,22,23,24,25,26)(35,36)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;s12;s13;;;;s16;s17;d5s6;s9d11;d10s11;s5s9s13;s11;;s7s14;s15s18;s16;s17;s19;s19;s19;s20;s20;s20;s18d26s29s30;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;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-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;-2.9731,5.0052,0;-3.9731,5.0052,0;-3.4731,5.5052,0;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 CHEMBL107674

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107674.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107674.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107674.sdf

Formula	C₂₀H₂₂F₆N₅O₅PS
MW	589.46
InChIKey	HNUOJZGUQNVHRY-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	4.7
logP	5.8646
PSA	158.72
MR	123.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.81336
PM7_Total_Energy_ev	-8308.62127
PM7_Electronic_Energy_ev	-72796.21523
PM7_Dipole_Debye	7.60051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	456.23
PM7_COSMO_Volue_cubic_ang	602.03
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	2.7691560483870967
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethoxyphenyl)sulfanyl-purin-2-amine
SMILES	c1cc(ccc1OCC)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	CCOc1ccc(cc1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI	1/C20H22F6N5O5PS/c1-2-34-13-3-5-14(6-4-13)38-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-37(32,35-9-19(21,22)23)36-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)/f/h27H2
InChI_3D	1S/C20H22F6N5O5PS/c1-2-34-13-3-5-14(6-4-13)38-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-37(32,35-9-19(21,22)23)36-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)
AuxInfo	1/1/N:12,14,1,2,3,4,13,15,16,17,5,18,7,8,6,9,10,11,19,20,31,32,33,34,35,36,25,21,22,23,24,26,28,27,29,30,37,38/E:(3,4)(5,6)(9,10)(19,20)(21,22,23,24,25,26)(35,36)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;s12;s13;;;;s16;s17;d5s6;s9d11;d10s11;s5s9s13;s11;;s7s14;s15s18;s16;s17;s19;s19;s19;s20;s20;s20;s18d26s29s30;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;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-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;-2.9731,5.0052,0;-3.9731,5.0052,0;-3.4731,5.5052,0;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	CHEMBL107674
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107674.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107674.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107674.sdf