CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109607 (10334)

Formula C₁₇H₂₄FN₅O₅

MW 397.41

InChIKey HRSUJBHZNZOUJT-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.8699

PSA 131.45

MR 97.4794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.11298

PM7_Total_Energy_ev -5284.77875

PM7_Electronic_Energy_ev -42753.26645

PM7_Dipole_Debye 5.75988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 395.99

PM7_COSMO_Volue_cubic_ang 468.01

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.938776410133843

OPENEYE_Name [2-[(2-amino-6-fluoro-purin-9-yl)methoxy]-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

SMILES c1nc2c(n1COC(COC(=O)C(C)C)COC(=O)C(C)C)nc(nc2F)N

Canonical_SMILES O=C(C(C)C)OCC(OCn1cnc2c1nc(N)nc2F)COC(=O)C(C)C

InChI 1/C17H24FN5O5/c1-9(2)15(24)26-5-11(6-27-16(25)10(3)4)28-8-23-7-20-12-13(18)21-17(19)22-14(12)23/h7,9-11H,5-6,8H2,1-4H3,(H2,19,21,22)/f/h19H2

InChI_3D 1S/C17H24FN5O5/c1-9(2)15(24)26-5-11(6-27-16(25)10(3)4)28-8-23-7-20-12-13(18)21-17(19)22-14(12)23/h7,9-11H,5-6,8H2,1-4H3,(H2,19,21,22)

AuxInfo 1/1/N:8,9,10,11,12,13,1,14,15,16,17,2,4,3,6,7,5,28,22,18,20,19,21,23,24,25,26,27/E:(1,2,3,4)(5,6)(9,10)(15,16)(24,25)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;;;;;s6s8s9;s7s10s11;s12s13;d1s2;s3d5;d4s5;s1s3s14;s5;d6;d7;s6s12;s7s13;s14s17;s4;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.1075,-4.6283,0;5.398,-4.7307,0;-1.1526,-3.9862,0;-.5346,-5.8883,0;6.658,-5.3728,0;6.0401,-3.4707,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.1348,-2.7774,0;-.8436,-4.9373,0;6.349,-4.4218,0;2.7527,-4.6795,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.3154,-3.6502,0;5.19,-5.7089,0;.8506,-5.2975,0;4.6549,-4.0616,0;2.4437,-3.7284,0;0,1,0;2.9178,-1.0115,0;-.677,-3.8317,0;-1.6281,-4.1407,0;-1.3071,-3.5107,0;-1.0102,-6.0428,0;-.0591,-5.7338,0;-.3802,-6.3639,0;6.1825,-5.5273,0;7.1335,-5.2184,0;6.8125,-5.8484,0;6.5156,-3.3162,0;5.5645,-3.6252,0;5.8856,-2.9952,0;1.9561,-5.464,0;1.6472,-4.5129,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-1.3192,-5.0917,0;6.8246,-4.2673,0;2.9072,-5.1551,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL109607

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109607.sdf

Formula	C₁₇H₂₄FN₅O₅
MW	397.41
InChIKey	HRSUJBHZNZOUJT-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.8699
PSA	131.45
MR	97.4794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.11298
PM7_Total_Energy_ev	-5284.77875
PM7_Electronic_Energy_ev	-42753.26645
PM7_Dipole_Debye	5.75988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	395.99
PM7_COSMO_Volue_cubic_ang	468.01
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.938776410133843
OPENEYE_Name	[2-[(2-amino-6-fluoro-purin-9-yl)methoxy]-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILES	c1nc2c(n1COC(COC(=O)C(C)C)COC(=O)C(C)C)nc(nc2F)N
Canonical_SMILES	O=C(C(C)C)OCC(OCn1cnc2c1nc(N)nc2F)COC(=O)C(C)C
InChI	1/C17H24FN5O5/c1-9(2)15(24)26-5-11(6-27-16(25)10(3)4)28-8-23-7-20-12-13(18)21-17(19)22-14(12)23/h7,9-11H,5-6,8H2,1-4H3,(H2,19,21,22)/f/h19H2
InChI_3D	1S/C17H24FN5O5/c1-9(2)15(24)26-5-11(6-27-16(25)10(3)4)28-8-23-7-20-12-13(18)21-17(19)22-14(12)23/h7,9-11H,5-6,8H2,1-4H3,(H2,19,21,22)
AuxInfo	1/1/N:8,9,10,11,12,13,1,14,15,16,17,2,4,3,6,7,5,28,22,18,20,19,21,23,24,25,26,27/E:(1,2,3,4)(5,6)(9,10)(15,16)(24,25)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;;;;;s6s8s9;s7s10s11;s12s13;d1s2;s3d5;d4s5;s1s3s14;s5;d6;d7;s6s12;s7s13;s14s17;s4;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.1075,-4.6283,0;5.398,-4.7307,0;-1.1526,-3.9862,0;-.5346,-5.8883,0;6.658,-5.3728,0;6.0401,-3.4707,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.1348,-2.7774,0;-.8436,-4.9373,0;6.349,-4.4218,0;2.7527,-4.6795,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.3154,-3.6502,0;5.19,-5.7089,0;.8506,-5.2975,0;4.6549,-4.0616,0;2.4437,-3.7284,0;0,1,0;2.9178,-1.0115,0;-.677,-3.8317,0;-1.6281,-4.1407,0;-1.3071,-3.5107,0;-1.0102,-6.0428,0;-.0591,-5.7338,0;-.3802,-6.3639,0;6.1825,-5.5273,0;7.1335,-5.2184,0;6.8125,-5.8484,0;6.5156,-3.3162,0;5.5645,-3.6252,0;5.8856,-2.9952,0;1.9561,-5.464,0;1.6472,-4.5129,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-1.3192,-5.0917,0;6.8246,-4.2673,0;2.9072,-5.1551,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL109607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109607.sdf