CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105562_m2 (5759)

Formula C₁₀H₁₃N₆O₅P

MW 328.22

InChIKey XCICMBULLHPGJZ-PRQXSQEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.43

logP 0.716

PSA 181.44

MR 75.1909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.68945

PM7_Total_Energy_ev -4173.53442

PM7_Electronic_Energy_ev -29505.3239

PM7_Dipole_Debye 4.87064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 283.13

PM7_COSMO_Volue_cubic_ang 326.56

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.3172161435808722

OPENEYE_Name [(2~{R},5~{R})-5-(2,6-diaminopurin-9-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonic acid

SMILES c1nc2c(n1C3C=CC(O3)OCP(=O)(O)O)nc(nc2N)N

Canonical_SMILES Nc1nc(N)c2c(n1)n(cn2)[C@H]1C=C[C@H](O1)OCP(=O)(O)O

InChI 1/C10H13N6O5P/c11-8-7-9(15-10(12)14-8)16(3-13-7)5-1-2-6(21-5)20-4-22(17,18)19/h1-3,5-6H,4H2,(H2,17,18,19)(H4,11,12,14,15)/f/h17-18H,11-12H2

InChI_3D 1S/C10H13N6O5P/c11-8-7-9(15-10(12)14-8)16(3-13-7)5-1-2-6(21-5)20-4-22(17,18)19/h1-3,5-6H,4H2,(H2,17,18,19)(H4,11,12,14,15)/t5-,6+/m1/s1

AuxInfo 1/1/N:6,7,1,10,8,9,2,4,3,5,15,16,11,13,12,14,17,19,20,21,18,22/E:(17,18,19)/F:6,7,1,10,8,9,2,4,3,5,15,16,11,13,12,14,19,20,17,21,18,22/E:(17,18)/rA:35cCCCCCCCCCCNNNNNNOOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;d6;s6;s7;;d1s2;s3d5;d4s5;s1s3s8;s4;s5;;s8s9;;;s9s10;s10d17s19s20;s1;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.1563,-2.9832,0;1.0521,-3.9793,0;2.1348,-2.7774,0;1.9663,-4.3884,0;3.5838,-5.5648,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.9807,-5.3443,0;2.6384,-3.6417,0;3.8043,-6.9617,0;5.2012,-6.7412,0;2.7751,-4.9766,0;4.3925,-6.153,0;2.9178,-1.0115,0;.7849,-2.6484,0;.6189,-4.229,0;2.5911,-2.5731,0;1.7158,-4.8211,0;3.8779,-5.1604,0;3.2897,-5.9691,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.0074,-7.4186,0;5.6581,-6.5381,0;

Duplicates CHEMBL105562_m2;CHEMBL1179950

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105562_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105562_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105562_m2.sdf

Formula	C₁₀H₁₃N₆O₅P
MW	328.22
InChIKey	XCICMBULLHPGJZ-PRQXSQEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.43
logP	0.716
PSA	181.44
MR	75.1909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.68945
PM7_Total_Energy_ev	-4173.53442
PM7_Electronic_Energy_ev	-29505.3239
PM7_Dipole_Debye	4.87064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	283.13
PM7_COSMO_Volue_cubic_ang	326.56
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.3172161435808722
OPENEYE_Name	[(2~{R},5~{R})-5-(2,6-diaminopurin-9-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonic acid
SMILES	c1nc2c(n1C3C=CC(O3)OCP(=O)(O)O)nc(nc2N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)n(cn2)[C@H]1C=C[C@H](O1)OCP(=O)(O)O
InChI	1/C10H13N6O5P/c11-8-7-9(15-10(12)14-8)16(3-13-7)5-1-2-6(21-5)20-4-22(17,18)19/h1-3,5-6H,4H2,(H2,17,18,19)(H4,11,12,14,15)/f/h17-18H,11-12H2
InChI_3D	1S/C10H13N6O5P/c11-8-7-9(15-10(12)14-8)16(3-13-7)5-1-2-6(21-5)20-4-22(17,18)19/h1-3,5-6H,4H2,(H2,17,18,19)(H4,11,12,14,15)/t5-,6+/m1/s1
AuxInfo	1/1/N:6,7,1,10,8,9,2,4,3,5,15,16,11,13,12,14,17,19,20,21,18,22/E:(17,18,19)/F:6,7,1,10,8,9,2,4,3,5,15,16,11,13,12,14,19,20,17,21,18,22/E:(17,18)/rA:35cCCCCCCCCCCNNNNNNOOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;d6;s6;s7;;d1s2;s3d5;d4s5;s1s3s8;s4;s5;;s8s9;;;s9s10;s10d17s19s20;s1;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.1563,-2.9832,0;1.0521,-3.9793,0;2.1348,-2.7774,0;1.9663,-4.3884,0;3.5838,-5.5648,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.9807,-5.3443,0;2.6384,-3.6417,0;3.8043,-6.9617,0;5.2012,-6.7412,0;2.7751,-4.9766,0;4.3925,-6.153,0;2.9178,-1.0115,0;.7849,-2.6484,0;.6189,-4.229,0;2.5911,-2.5731,0;1.7158,-4.8211,0;3.8779,-5.1604,0;3.2897,-5.9691,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.0074,-7.4186,0;5.6581,-6.5381,0;
Duplicates	CHEMBL105562_m2;CHEMBL1179950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105562_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105562_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105562_m2.sdf