CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19229 (7094)

Formula C₁₁H₁₅N₅O₅

MW 297.27

InChIKey OVYNGSFVYRPRCG-BPHJGAPSNA-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 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP -1.4514

PSA 148.51

MR 70.2297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.63714

PM7_Total_Energy_ev -3959.38525

PM7_Electronic_Energy_ev -27778.47254

PM7_Dipole_Debye 8.43367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 286.94

PM7_COSMO_Volue_cubic_ang 322.23

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.2944932369673747

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

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)OC)nc([nH]c2=O)N

Canonical_SMILES CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)CO

InChI 1/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/f/h15H,12H2

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

AuxInfo 1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,15,14,20,19,17,21,18/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;s8s9;s6;s11;s7s10;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s16;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;5.0918,-2.7437,0;-.4288,-4.3359,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.384,-3.7002,0;3.6126,-6.1321,0;-1.4074,-4.1303,0;4.2825,-3.331,0;2.9178,-1.0115,0;1.9464,-5.5365,0;3.2007,-4.7303,0;1.1296,-5.1711,0;2.8234,-3.2876,0;4.7982,-2.339,0;5.3855,-3.1484,0;5.4965,-2.45,0;-.5315,-4.8252,0;-.326,-3.8465,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.5604,-6.6294,0;-1.7411,-4.5027,0;

Duplicates ChEBI19229

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19229.sdf

Formula	C₁₁H₁₅N₅O₅
MW	297.27
InChIKey	OVYNGSFVYRPRCG-BPHJGAPSNA-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	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	-1.4514
PSA	148.51
MR	70.2297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.63714
PM7_Total_Energy_ev	-3959.38525
PM7_Electronic_Energy_ev	-27778.47254
PM7_Dipole_Debye	8.43367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	286.94
PM7_COSMO_Volue_cubic_ang	322.23
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.2944932369673747
OPENEYE_Name	2-amino-9-[(2~{R},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)OC)nc([nH]c2=O)N
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)CO
InChI	1/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/f/h15H,12H2
InChI_3D	1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,15,14,20,19,17,21,18/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;s8s9;s6;s11;s7s10;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s16;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;5.0918,-2.7437,0;-.4288,-4.3359,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.384,-3.7002,0;3.6126,-6.1321,0;-1.4074,-4.1303,0;4.2825,-3.331,0;2.9178,-1.0115,0;1.9464,-5.5365,0;3.2007,-4.7303,0;1.1296,-5.1711,0;2.8234,-3.2876,0;4.7982,-2.339,0;5.3855,-3.1484,0;5.4965,-2.45,0;-.5315,-4.8252,0;-.326,-3.8465,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.5604,-6.6294,0;-1.7411,-4.5027,0;
Duplicates	ChEBI19229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19229.sdf