CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104475 (4649)

Formula C₁₉H₂₀F₆N₅O₅PS

MW 575.43

InChIKey XNQRQRKNCWCPCD-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

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 4.3

logP 5.4745

PSA 158.72

MR 119.189

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.70655

PM7_Total_Energy_ev -8158.62403

PM7_Electronic_Energy_ev -69976.95162

PM7_Dipole_Debye 4.60148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 429.03

PM7_COSMO_Volue_cubic_ang 593.46

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 3.034827792465301

OPENEYE_Name 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(3-methoxyphenyl)sulfanyl-purin-2-amine

SMILES c1cc(cc(c1)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)OC

Canonical_SMILES COc1cccc(c1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

InChI 1/C19H20F6N5O5PS/c1-32-12-3-2-4-13(7-12)37-16-14-15(28-17(26)29-16)30(10-27-14)5-6-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)/f/h26H2

InChI_3D 1S/C19H20F6N5O5PS/c1-32-12-3-2-4-13(7-12)37-16-14-15(28-17(26)29-16)30(10-27-14)5-6-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)

AuxInfo 1/1/N:12,1,2,3,13,14,4,15,16,5,17,7,8,6,9,10,11,18,19,30,31,32,33,34,35,24,20,21,22,23,25,26,27,28,29,36,37/E:(8,9)(18,19)(20,21,22,23,24,25)(34,35)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s13;;;;s15;s16;d5s6;s9d11;d10s11;s5s9s13;s11;;s7s12;s14s17;s15;s16;s18;s18;s18;s19;s19;s19;s17d25s28s29;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-1.7425,3.0077,0;-2.6071,2.5052,0;-.872,2.5051,0;-1.7395,1.0026,0;2.4178,-1.0115,0;.868,-.5079,0;-2.61,1.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4782,.0064,0;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;-3.4767,1.0064,0;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;-1.7432,3.5077,0;-3.0401,2.7552,0;-.4397,2.7564,0;-1.7409,.5026,0;2.9178,-1.0115,0;-2.9782,.0057,0;-3.9782,.0072,0;-3.4789,-.4936,0;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 CHEMBL104475

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104475.sdf

Formula	C₁₉H₂₀F₆N₅O₅PS
MW	575.43
InChIKey	XNQRQRKNCWCPCD-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
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	4.3
logP	5.4745
PSA	158.72
MR	119.189
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.70655
PM7_Total_Energy_ev	-8158.62403
PM7_Electronic_Energy_ev	-69976.95162
PM7_Dipole_Debye	4.60148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	429.03
PM7_COSMO_Volue_cubic_ang	593.46
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	3.034827792465301
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(3-methoxyphenyl)sulfanyl-purin-2-amine
SMILES	c1cc(cc(c1)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)OC
Canonical_SMILES	COc1cccc(c1)Sc1nc(N)nc2c1ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI	1/C19H20F6N5O5PS/c1-32-12-3-2-4-13(7-12)37-16-14-15(28-17(26)29-16)30(10-27-14)5-6-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)/f/h26H2
InChI_3D	1S/C19H20F6N5O5PS/c1-32-12-3-2-4-13(7-12)37-16-14-15(28-17(26)29-16)30(10-27-14)5-6-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,26,28,29)
AuxInfo	1/1/N:12,1,2,3,13,14,4,15,16,5,17,7,8,6,9,10,11,18,19,30,31,32,33,34,35,24,20,21,22,23,25,26,27,28,29,36,37/E:(8,9)(18,19)(20,21,22,23,24,25)(34,35)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s13;;;;s15;s16;d5s6;s9d11;d10s11;s5s9s13;s11;;s7s12;s14s17;s15;s16;s18;s18;s18;s19;s19;s19;s17d25s28s29;s8s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-1.7425,3.0077,0;-2.6071,2.5052,0;-.872,2.5051,0;-1.7395,1.0026,0;2.4178,-1.0115,0;.868,-.5079,0;-2.61,1.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4782,.0064,0;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;-3.4767,1.0064,0;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;-1.7432,3.5077,0;-3.0401,2.7552,0;-.4397,2.7564,0;-1.7409,.5026,0;2.9178,-1.0115,0;-2.9782,.0057,0;-3.9782,.0072,0;-3.4789,-.4936,0;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	CHEMBL104475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104475.sdf