CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191825 (2534164)

Formula C₁₅H₂₂N₄O₄

MW 322.36

InChIKey GEAZFYBYPDDRBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP -0.111

PSA 103.87

MR 84.2954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.75805

PM7_Total_Energy_ev -4064.29037

PM7_Electronic_Energy_ev -31356.73129

PM7_Dipole_Debye 4.76528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 326.65

PM7_COSMO_Volue_cubic_ang 379.14

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.1675

PM7_Electronigativity_ev 4.1675

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.1302656997424263

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

SMILES c1cn(c2c1c(ncn2)N(CC)CC)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N(CC)CC

InChI 1/C15H22N4O4/c1-3-18(4-2)13-9-5-6-19(14(9)17-8-16-13)15-12(22)11(21)10(7-20)23-15/h5-6,8,10-12,15,20-22H,3-4,7H2,1-2H3

InChI_3D 1S/C15H22N4O4/c1-3-18(4-2)13-9-5-6-19(14(9)17-8-16-13)15-12(22)11(21)10(7-20)23-15/h5-6,8,10-12,15,20-22H,3-4,7H2,1-2H3/t10-,11-,12-,15-/m1/s1

AuxInfo 1/0/N:11,12,14,15,1,2,13,3,4,9,7,8,6,5,10,17,16,19,18,23,21,22,20/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;;s9;s11;s12;d3s5;s3d6;s2s5s10;s6s14s15;s9s10;s7;s8;s13;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;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;-3.5579,2.1969,0;-.0937,2.1969,0;-2.4863,-3.4256,0;-2.6918,1.6969,0;-.9598,1.6969,0;-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;-3.8079,1.7639,0;-3.3079,2.6299,0;-3.9909,2.4469,0;-.3437,2.6299,0;.1563,1.7639,0;.3393,2.4469,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-.7098,1.2639,0;-1.2098,2.1299,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5191825

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191825.sdf

Formula	C₁₅H₂₂N₄O₄
MW	322.36
InChIKey	GEAZFYBYPDDRBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	-0.111
PSA	103.87
MR	84.2954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.75805
PM7_Total_Energy_ev	-4064.29037
PM7_Electronic_Energy_ev	-31356.73129
PM7_Dipole_Debye	4.76528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	326.65
PM7_COSMO_Volue_cubic_ang	379.14
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.1675
PM7_Electronigativity_ev	4.1675
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.1302656997424263
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[4-(diethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c2c1c(ncn2)N(CC)CC)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N(CC)CC
InChI	1/C15H22N4O4/c1-3-18(4-2)13-9-5-6-19(14(9)17-8-16-13)15-12(22)11(21)10(7-20)23-15/h5-6,8,10-12,15,20-22H,3-4,7H2,1-2H3
InChI_3D	1S/C15H22N4O4/c1-3-18(4-2)13-9-5-6-19(14(9)17-8-16-13)15-12(22)11(21)10(7-20)23-15/h5-6,8,10-12,15,20-22H,3-4,7H2,1-2H3/t10-,11-,12-,15-/m1/s1
AuxInfo	1/0/N:11,12,14,15,1,2,13,3,4,9,7,8,6,5,10,17,16,19,18,23,21,22,20/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;;s9;s11;s12;d3s5;s3d6;s2s5s10;s6s14s15;s9s10;s7;s8;s13;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;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;-3.5579,2.1969,0;-.0937,2.1969,0;-2.4863,-3.4256,0;-2.6918,1.6969,0;-.9598,1.6969,0;-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;-3.8079,1.7639,0;-3.3079,2.6299,0;-3.9909,2.4469,0;-.3437,2.6299,0;.1563,1.7639,0;.3393,2.4469,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-.7098,1.2639,0;-1.2098,2.1299,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5191825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191825.sdf