CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102748_m2 (2871)

Formula C₁₀H₁₅N₆O₄P

MW 314.24

InChIKey GUODURSWQDQDCK-PRQXSQEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 0.8359

PSA 172.21

MR 74.5799

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.27277

PM7_Total_Energy_ev -3906.57233

PM7_Electronic_Energy_ev -26316.63841

PM7_Dipole_Debye 3.15723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 302

PM7_COSMO_Volue_cubic_ang 332.19

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.1140789719626167

OPENEYE_Name [(2~{R},5~{S})-5-[(2,6-diaminopurin-9-yl)methyl]tetrahydrofuran-2-yl]phosphonic acid

SMILES c1nc2c(n1CC3CCC(O3)P(=O)(O)O)nc(nc2N)N

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

InChI 1/C10H15N6O4P/c11-8-7-9(15-10(12)14-8)16(4-13-7)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H4,11,12,14,15)/f/h17-18H,11-12H2

InChI_3D 1S/C10H15N6O4P/c11-8-7-9(15-10(12)14-8)16(4-13-7)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H4,11,12,14,15)/t5-,6+/m0/s1

AuxInfo 1/1/N:6,7,10,1,8,9,2,4,3,5,15,16,11,13,12,14,17,19,20,18,21/E:(17,18,19)/F:6,7,10,1,8,9,2,4,3,5,15,16,11,13,12,14,19,20,17,18,21/E:(17,18)/rA:36cCCCCCCCCCCNNNNNNOOOOPHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s10;s4;s5;;s8s9;;;s9d17s19s20;s1;s6;s6;s7;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;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.6922,-2.8123,0;3.5886,-4.033,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.7225,-5.9338,0;2.2759,-5.435,0;4.2114,-5.8511,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.651,-4.001,0;5.9514,-2.266,0;

Duplicates CHEMBL102748_m2;CHEMBL118607;CHEMBL325476;CHEMBL325925;CHEMBL333130

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102748_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102748_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102748_m2.sdf

Formula	C₁₀H₁₅N₆O₄P
MW	314.24
InChIKey	GUODURSWQDQDCK-PRQXSQEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	0.8359
PSA	172.21
MR	74.5799
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.27277
PM7_Total_Energy_ev	-3906.57233
PM7_Electronic_Energy_ev	-26316.63841
PM7_Dipole_Debye	3.15723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	302
PM7_COSMO_Volue_cubic_ang	332.19
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.1140789719626167
OPENEYE_Name	[(2~{R},5~{S})-5-[(2,6-diaminopurin-9-yl)methyl]tetrahydrofuran-2-yl]phosphonic acid
SMILES	c1nc2c(n1CC3CCC(O3)P(=O)(O)O)nc(nc2N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)n(cn2)C[C@@H]1CC[C@H](O1)P(=O)(O)O
InChI	1/C10H15N6O4P/c11-8-7-9(15-10(12)14-8)16(4-13-7)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H4,11,12,14,15)/f/h17-18H,11-12H2
InChI_3D	1S/C10H15N6O4P/c11-8-7-9(15-10(12)14-8)16(4-13-7)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H4,11,12,14,15)/t5-,6+/m0/s1
AuxInfo	1/1/N:6,7,10,1,8,9,2,4,3,5,15,16,11,13,12,14,17,19,20,18,21/E:(17,18,19)/F:6,7,10,1,8,9,2,4,3,5,15,16,11,13,12,14,19,20,17,18,21/E:(17,18)/rA:36cCCCCCCCCCCNNNNNNOOOOPHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s10;s4;s5;;s8s9;;;s9d17s19s20;s1;s6;s6;s7;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;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.6922,-2.8123,0;3.5886,-4.033,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.7225,-5.9338,0;2.2759,-5.435,0;4.2114,-5.8511,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.651,-4.001,0;5.9514,-2.266,0;
Duplicates	CHEMBL102748_m2;CHEMBL118607;CHEMBL325476;CHEMBL325925;CHEMBL333130
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102748_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102748_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102748_m2.sdf