CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19688 (7161)

Formula C₁₁H₁₅N₅O₄

MW 281.27

InChIKey IQZWKGWOBPJWMX-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -1.0904

PSA 139.54

MR 67.6398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.22579

PM7_Total_Energy_ev -3664.77568

PM7_Electronic_Energy_ev -25432.16809

PM7_Dipole_Debye 3.58671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 277.56

PM7_COSMO_Volue_cubic_ang 307.47

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.630948410857209

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(6-amino-2-methyl-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C)nc2N

InChI 1/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,5,8,2,6,7,4,3,9,16,12,14,13,15,20,18,19,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s5;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7333,-2.0149,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.4827,-2.4476,0;-1.9839,-1.5823,0;-2.166,-2.2655,0;-.0293,-4.266,0;.1762,-3.2874,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;

Duplicates ChEBI19688

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19688.sdf

Formula	C₁₁H₁₅N₅O₄
MW	281.27
InChIKey	IQZWKGWOBPJWMX-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-1.0904
PSA	139.54
MR	67.6398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.22579
PM7_Total_Energy_ev	-3664.77568
PM7_Electronic_Energy_ev	-25432.16809
PM7_Dipole_Debye	3.58671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	277.56
PM7_COSMO_Volue_cubic_ang	307.47
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.630948410857209
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(6-amino-2-methyl-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C)nc2N
InChI	1/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,5,8,2,6,7,4,3,9,16,12,14,13,15,20,18,19,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s5;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7333,-2.0149,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.4827,-2.4476,0;-1.9839,-1.5823,0;-2.166,-2.2655,0;-.0293,-4.266,0;.1762,-3.2874,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;
Duplicates	ChEBI19688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19688.sdf