CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199723 (2542716)

Formula C₁₅H₂₂N₄O₄

MW 322.36

InChIKey SXBOUGIZPZFONI-WYUMXYHSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.3278

PSA 112.66

MR 84.2011

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.42045

PM7_Total_Energy_ev -4064.68029

PM7_Electronic_Energy_ev -30416.33834

PM7_Dipole_Debye 5.49076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev 0.05

PM7_COSMO_Area_square_ang 341.52

PM7_COSMO_Volue_cubic_ang 377.52

PM7_Electron_Affinity_ev -0.05

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.105

PM7_Electronigativity_ev 4.105

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.0278008423586042

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

SMILES c1cn(c2c1c(ncn2)NCCCC)C3C(C(C(O3)CO)O)O

Canonical_SMILES CCCCNc1ncnc2c1ccn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C15H22N4O4/c1-2-3-5-16-13-9-4-6-19(14(9)18-8-17-13)15-12(22)11(21)10(7-20)23-15/h4,6,8,10-12,15,20-22H,2-3,5,7H2,1H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C15H22N4O4/c1-2-3-5-16-13-9-4-6-19(14(9)18-8-17-13)15-12(22)11(21)10(7-20)23-15/h4,6,8,10-12,15,20-22H,2-3,5,7H2,1H3,(H,16,17,18)/t10-,11-,12-,15-/m1/s1

AuxInfo 1/1/N:11,13,14,1,15,2,12,3,4,9,7,8,6,5,10,19,17,16,18,23,21,22,20/F:m/rA:45cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;s9;s11;s13;s14;d3s5;s3d6;s2s5s10;s6s15;s9s10;s7;s8;s12;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s21;s22;s23;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-5.2899,3.1969,0;-2.4863,-3.4256,0;-4.4239,2.6969,0;-3.5579,2.1969,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-5.5399,2.7639,0;-5.0399,3.6299,0;-5.7229,3.4469,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-4.1739,3.1299,0;-4.6739,2.2639,0;-3.3079,2.6299,0;-3.8079,1.7639,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5199723

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199723.sdf

Formula	C₁₅H₂₂N₄O₄
MW	322.36
InChIKey	SXBOUGIZPZFONI-WYUMXYHSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.3278
PSA	112.66
MR	84.2011
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.42045
PM7_Total_Energy_ev	-4064.68029
PM7_Electronic_Energy_ev	-30416.33834
PM7_Dipole_Debye	5.49076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	0.05
PM7_COSMO_Area_square_ang	341.52
PM7_COSMO_Volue_cubic_ang	377.52
PM7_Electron_Affinity_ev	-0.05
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.105
PM7_Electronigativity_ev	4.105
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.0278008423586042
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[4-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c2c1c(ncn2)NCCCC)C3C(C(C(O3)CO)O)O
Canonical_SMILES	CCCCNc1ncnc2c1ccn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C15H22N4O4/c1-2-3-5-16-13-9-4-6-19(14(9)18-8-17-13)15-12(22)11(21)10(7-20)23-15/h4,6,8,10-12,15,20-22H,2-3,5,7H2,1H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C15H22N4O4/c1-2-3-5-16-13-9-4-6-19(14(9)18-8-17-13)15-12(22)11(21)10(7-20)23-15/h4,6,8,10-12,15,20-22H,2-3,5,7H2,1H3,(H,16,17,18)/t10-,11-,12-,15-/m1/s1
AuxInfo	1/1/N:11,13,14,1,15,2,12,3,4,9,7,8,6,5,10,19,17,16,18,23,21,22,20/F:m/rA:45cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;s9;s11;s13;s14;d3s5;s3d6;s2s5s10;s6s15;s9s10;s7;s8;s12;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s21;s22;s23;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-5.2899,3.1969,0;-2.4863,-3.4256,0;-4.4239,2.6969,0;-3.5579,2.1969,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-5.5399,2.7639,0;-5.0399,3.6299,0;-5.7229,3.4469,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-4.1739,3.1299,0;-4.6739,2.2639,0;-3.3079,2.6299,0;-3.8079,1.7639,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5199723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199723.sdf