CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104479_m2_t0 (4655)

Formula C₁₀H₁₄N₅O₆P

MW 331.22

InChIKey HJZVJSUNSQOECX-SHYQSYSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.85

logP -0.6511

PSA 186.65

MR 73.3603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.96607

PM7_Total_Energy_ev -4296.83653

PM7_Electronic_Energy_ev -28891.23476

PM7_Dipole_Debye 7.52631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 310.8

PM7_COSMO_Volue_cubic_ang 340.78

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.490285915162878

OPENEYE_Name [(2~{R},4~{S},5~{R})-5-[(2-amino-6-hydroxy-purin-9-yl)methyl]-4-hydroxy-tetrahydrofuran-2-yl]phosphonic acid

SMILES c1nc2c(n1CC3C(CC(O3)P(=O)(O)O)O)nc(nc2O)N

Canonical_SMILES O[C@H]1C[C@H](O[C@@H]1Cn1cnc2c1nc(N)nc2O)P(=O)(O)O

InChI 1/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/f/h17-19H,11H2

InChI_3D 1S/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,12,13,14,19,18,16,20,21,17,22/E:(18,19,20)/F:6,10,1,7,8,9,2,3,4,5,15,11,12,13,14,19,18,20,21,16,17,22/E:(18,19)/rA:36cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;s7;;;s9d16s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.5057,-6.0548,0;3.175,-5.3098,0;2.6755,-4.4417,0;1.5928,-5.6466,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-.3253,-6.2656,0;1.693,-4.6512,0;0,1,0;4.5914,-4.282,0;.0857,-4.3083,0;-1.0985,-5.0814,0;-.1198,-5.2869,0;2.9178,-1.0115,0;2.9102,-6.3486,0;2.2553,-6.4876,0;3.5097,-5.6813,0;3.1324,-4.2387,0;1.4385,-6.1222,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;5.0481,-4.4857,0;-.2867,-3.9746,0;-1.4321,-5.4538,0;

Duplicates CHEMBL104479_m2_t0;CHEMBL423139_m2_t0;CHEMBL1179918_t0;CHEMBL1185607_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t0.sdf

Formula	C₁₀H₁₄N₅O₆P
MW	331.22
InChIKey	HJZVJSUNSQOECX-SHYQSYSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.85
logP	-0.6511
PSA	186.65
MR	73.3603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.96607
PM7_Total_Energy_ev	-4296.83653
PM7_Electronic_Energy_ev	-28891.23476
PM7_Dipole_Debye	7.52631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	310.8
PM7_COSMO_Volue_cubic_ang	340.78
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.490285915162878
OPENEYE_Name	[(2~{R},4~{S},5~{R})-5-[(2-amino-6-hydroxy-purin-9-yl)methyl]-4-hydroxy-tetrahydrofuran-2-yl]phosphonic acid
SMILES	c1nc2c(n1CC3C(CC(O3)P(=O)(O)O)O)nc(nc2O)N
Canonical_SMILES	O[C@H]1C[C@H](O[C@@H]1Cn1cnc2c1nc(N)nc2O)P(=O)(O)O
InChI	1/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/f/h17-19H,11H2
InChI_3D	1S/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,12,13,14,19,18,16,20,21,17,22/E:(18,19,20)/F:6,10,1,7,8,9,2,3,4,5,15,11,12,13,14,19,18,20,21,16,17,22/E:(18,19)/rA:36cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;s7;;;s9d16s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.5057,-6.0548,0;3.175,-5.3098,0;2.6755,-4.4417,0;1.5928,-5.6466,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-.3253,-6.2656,0;1.693,-4.6512,0;0,1,0;4.5914,-4.282,0;.0857,-4.3083,0;-1.0985,-5.0814,0;-.1198,-5.2869,0;2.9178,-1.0115,0;2.9102,-6.3486,0;2.2553,-6.4876,0;3.5097,-5.6813,0;3.1324,-4.2387,0;1.4385,-6.1222,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;5.0481,-4.4857,0;-.2867,-3.9746,0;-1.4321,-5.4538,0;
Duplicates	CHEMBL104479_m2_t0;CHEMBL423139_m2_t0;CHEMBL1179918_t0;CHEMBL1185607_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t0.sdf