CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104580 (4759)

Formula C₁₄H₂₀N₆O₄

MW 336.35

InChIKey VGPOSISMHIBMGB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -1.1286

PSA 128.79

MR 86.6931

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.23852

PM7_Total_Energy_ev -4285.36906

PM7_Electronic_Energy_ev -32508.04135

PM7_Dipole_Debye 4.64212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 336.97

PM7_COSMO_Volue_cubic_ang 376.38

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.5783952924991027

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(pyrrolidin-1-ylamino)purin-9-yl]tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)NN3CCCC3)ncn2C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NN1CCCC1

InChI 1/C14H20N6O4/c21-5-8-10(22)11(23)14(24-8)20-7-17-9-12(15-6-16-13(9)20)18-19-3-1-2-4-19/h6-8,10-11,14,21-23H,1-5H2,(H,15,16,18)/f/h18H

InChI_3D 1S/C14H20N6O4/c21-5-8-10(22)11(23)14(24-8)20-7-17-9-12(15-6-16-13(9)20)18-19-3-1-2-4-19/h6-8,10-11,14,21-23H,1-5H2,(H,15,16,18)/t8-,10-,11-,14-/m1/s1

AuxInfo 1/1/N:6,7,8,9,14,1,2,12,3,10,11,5,4,13,16,15,17,20,19,18,24,22,23,21/E:(1,2)(3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s10;s10;s11;s12;d1s4;s1d5;d2s3;s2s4s13;s8s9;s5s19;s12s13;s10;s11;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s20;s22;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.9497,2.7067,0;-2.4518,1.8401,0;-.9725,2.4947,0;-1.7845,1.0932,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.866,1.5,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.406,2.9111,0;-1.7936,3.1817,0;-2.7875,1.4696,0;-2.8556,2.1349,0;-.9192,2.9919,0;-.4725,2.4947,0;-1.5357,.6595,0;-2.19,.8006,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL104580

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104580.sdf

Formula	C₁₄H₂₀N₆O₄
MW	336.35
InChIKey	VGPOSISMHIBMGB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-1.1286
PSA	128.79
MR	86.6931
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.23852
PM7_Total_Energy_ev	-4285.36906
PM7_Electronic_Energy_ev	-32508.04135
PM7_Dipole_Debye	4.64212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	336.97
PM7_COSMO_Volue_cubic_ang	376.38
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.5783952924991027
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(pyrrolidin-1-ylamino)purin-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)NN3CCCC3)ncn2C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NN1CCCC1
InChI	1/C14H20N6O4/c21-5-8-10(22)11(23)14(24-8)20-7-17-9-12(15-6-16-13(9)20)18-19-3-1-2-4-19/h6-8,10-11,14,21-23H,1-5H2,(H,15,16,18)/f/h18H
InChI_3D	1S/C14H20N6O4/c21-5-8-10(22)11(23)14(24-8)20-7-17-9-12(15-6-16-13(9)20)18-19-3-1-2-4-19/h6-8,10-11,14,21-23H,1-5H2,(H,15,16,18)/t8-,10-,11-,14-/m1/s1
AuxInfo	1/1/N:6,7,8,9,14,1,2,12,3,10,11,5,4,13,16,15,17,20,19,18,24,22,23,21/E:(1,2)(3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s10;s10;s11;s12;d1s4;s1d5;d2s3;s2s4s13;s8s9;s5s19;s12s13;s10;s11;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s20;s22;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.9497,2.7067,0;-2.4518,1.8401,0;-.9725,2.4947,0;-1.7845,1.0932,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.866,1.5,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.406,2.9111,0;-1.7936,3.1817,0;-2.7875,1.4696,0;-2.8556,2.1349,0;-.9192,2.9919,0;-.4725,2.4947,0;-1.5357,.6595,0;-2.19,.8006,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL104580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104580.sdf