CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19062 (7077)

Formula C₁₁H₁₅N₅O₅

MW 297.27

InChIKey UTAIYTHAJQNQDW-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP -2.0951

PSA 148.65

MR 70.4008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.6357

PM7_Total_Energy_ev -3959.80302

PM7_Electronic_Energy_ev -27666.63508

PM7_Dipole_Debye 7.7697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 284.35

PM7_COSMO_Volue_cubic_ang 320.05

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.225227219762293

OPENEYE_Name 2-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(n(c2=O)C)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)n(c2=O)C

InChI 1/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/f/h12H2

InChI_3D 1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,15,14,21,19,20,17,18/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;s1s3s9;s4s5s10;s5;d4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s19;s20;s21;/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;-1.7355,-.0104,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;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;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;

Duplicates ChEBI19062

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19062.sdf

Formula	C₁₁H₁₅N₅O₅
MW	297.27
InChIKey	UTAIYTHAJQNQDW-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	-2.0951
PSA	148.65
MR	70.4008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.6357
PM7_Total_Energy_ev	-3959.80302
PM7_Electronic_Energy_ev	-27666.63508
PM7_Dipole_Debye	7.7697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	284.35
PM7_COSMO_Volue_cubic_ang	320.05
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.225227219762293
OPENEYE_Name	2-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(n(c2=O)C)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)n(c2=O)C
InChI	1/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/f/h12H2
InChI_3D	1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,15,14,21,19,20,17,18/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;s1s3s9;s4s5s10;s5;d4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s19;s20;s21;/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;-1.7355,-.0104,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;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;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;
Duplicates	ChEBI19062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19062.sdf