CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189387 (2531454)

Formula C₁₇H₂₁N₃O₅

MW 347.37

InChIKey YKABXDQRIZSQRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 0.1549

PSA 109.86

MR 88.9234

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.44586

PM7_Total_Energy_ev -4405.26384

PM7_Electronic_Energy_ev -34814.95488

PM7_Dipole_Debye 4.93364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 341.05

PM7_COSMO_Volue_cubic_ang 399.91

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.605307562213095

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)C)C4=CCOCC4

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)C1=CCOCC1

InChI 1/C17H21N3O5/c1-9-13-11(10-2-4-24-5-3-10)6-20(16(13)19-8-18-9)17-15(23)14(22)12(7-21)25-17/h2,6,8,12,14-15,17,21-23H,3-5,7H2,1H3

InChI_3D 1S/C17H21N3O5/c1-9-13-11(10-2-4-24-5-3-10)6-20(16(13)19-8-18-9)17-15(23)14(22)12(7-21)25-17/h2,6,8,12,14-15,17,21-23H,3-5,7H2,1H3/t12-,14-,15-,17-/m1/s1

AuxInfo 1/0/N:16,7,10,9,11,1,17,2,5,8,4,14,3,12,13,6,15,18,19,20,25,23,24,21,22/rA:46cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;;s4d7;s7;s8;s10;;s12;s12;s13;s5;s14;d2s5;s2d6;s1s6s15;s9s11;s14s15;s12;s13;s17;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5189387

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189387.sdf

Formula	C₁₇H₂₁N₃O₅
MW	347.37
InChIKey	YKABXDQRIZSQRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	0.1549
PSA	109.86
MR	88.9234
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.44586
PM7_Total_Energy_ev	-4405.26384
PM7_Electronic_Energy_ev	-34814.95488
PM7_Dipole_Debye	4.93364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	341.05
PM7_COSMO_Volue_cubic_ang	399.91
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.605307562213095
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)C)C4=CCOCC4
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)C1=CCOCC1
InChI	1/C17H21N3O5/c1-9-13-11(10-2-4-24-5-3-10)6-20(16(13)19-8-18-9)17-15(23)14(22)12(7-21)25-17/h2,6,8,12,14-15,17,21-23H,3-5,7H2,1H3
InChI_3D	1S/C17H21N3O5/c1-9-13-11(10-2-4-24-5-3-10)6-20(16(13)19-8-18-9)17-15(23)14(22)12(7-21)25-17/h2,6,8,12,14-15,17,21-23H,3-5,7H2,1H3/t12-,14-,15-,17-/m1/s1
AuxInfo	1/0/N:16,7,10,9,11,1,17,2,5,8,4,14,3,12,13,6,15,18,19,20,25,23,24,21,22/rA:46cCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;;s4d7;s7;s8;s10;;s12;s12;s13;s5;s14;d2s5;s2d6;s1s6s15;s9s11;s14s15;s12;s13;s17;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5189387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189387.sdf