CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187058_m2 (2528942)

Formula C₁₀H₁₆N₅O₆P

MW 333.24

InChIKey JGWBFFQKZLFTTP-JIAXPQDKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.6

logP -0.8142

PSA 186.39

MR 76.315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.99791

PM7_Total_Energy_ev -4324.16887

PM7_Electronic_Energy_ev -30826.55389

PM7_Dipole_Debye 10.00706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 293.12

PM7_COSMO_Volue_cubic_ang 351.93

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.2580426122646067

OPENEYE_Name [(1~{R})-1-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-2-hydroxy-1-methyl-ethoxy]methylphosphonic acid

SMILES c1nc2c(n1CC(C)(CO)OCP(=O)(O)O)nc([nH]c2=O)N

Canonical_SMILES OC[C@@](Cn1cnc2c1nc(N)[nH]c2=O)(OCP(=O)(O)O)C

InChI 1/C10H16N5O6P/c1-10(3-16,21-5-22(18,19)20)2-15-4-12-6-7(15)13-9(11)14-8(6)17/h4,16H,2-3,5H2,1H3,(H2,18,19,20)(H3,11,13,14,17)/f/h14,18-19H,11H2

InChI_3D 1S/C10H16N5O6P/c1-10(3-16,21-5-22(18,19)20)2-15-4-12-6-7(15)13-9(11)14-8(6)17/h4,16H,2-3,5H2,1H3,(H2,18,19,20)(H3,11,13,14,17)/t10-/m1/s1

AuxInfo 1/1/N:6,7,8,1,9,2,3,4,5,10,15,11,12,14,13,18,16,17,19,20,21,22/E:(18,19,20)/F:6,7,8,1,9,2,3,4,5,10,15,11,12,14,13,18,16,19,20,17,21,22/E:(18,19)/rA:38cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s6s7s8;d1s2;s3d5;s1s3s7;s4s5;s5;d4;;s8;;;s9s10;s9d17s19s20;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s15;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7527,-4.6795,0;2.1348,-2.7774,0;3.3948,-3.4195,0;.5416,-4.3464,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.1005,-5.6064,0;4.3459,-3.1105,0;-.7184,-3.7043,0;-1.3605,-4.9643,0;1.4927,-4.0374,0;-.4095,-4.6554,0;2.9178,-1.0115,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9072,-5.1551,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2403,-2.9439,0;3.5493,-3.895,0;.6961,-4.8219,0;.3871,-3.8708,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.4499,-2.6214,0;-1.2075,-3.6003,0;-1.4645,-5.4534,0;

Duplicates CHEMBL5187058_m2;CHEMBL5187859_m2;CHEMBL5221998;CHEMBL5222047

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187058_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187058_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187058_m2.sdf

Formula	C₁₀H₁₆N₅O₆P
MW	333.24
InChIKey	JGWBFFQKZLFTTP-JIAXPQDKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.6
logP	-0.8142
PSA	186.39
MR	76.315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.99791
PM7_Total_Energy_ev	-4324.16887
PM7_Electronic_Energy_ev	-30826.55389
PM7_Dipole_Debye	10.00706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	293.12
PM7_COSMO_Volue_cubic_ang	351.93
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.2580426122646067
OPENEYE_Name	[(1~{R})-1-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-2-hydroxy-1-methyl-ethoxy]methylphosphonic acid
SMILES	c1nc2c(n1CC(C)(CO)OCP(=O)(O)O)nc([nH]c2=O)N
Canonical_SMILES	OC[C@@](Cn1cnc2c1nc(N)[nH]c2=O)(OCP(=O)(O)O)C
InChI	1/C10H16N5O6P/c1-10(3-16,21-5-22(18,19)20)2-15-4-12-6-7(15)13-9(11)14-8(6)17/h4,16H,2-3,5H2,1H3,(H2,18,19,20)(H3,11,13,14,17)/f/h14,18-19H,11H2
InChI_3D	1S/C10H16N5O6P/c1-10(3-16,21-5-22(18,19)20)2-15-4-12-6-7(15)13-9(11)14-8(6)17/h4,16H,2-3,5H2,1H3,(H2,18,19,20)(H3,11,13,14,17)/t10-/m1/s1
AuxInfo	1/1/N:6,7,8,1,9,2,3,4,5,10,15,11,12,14,13,18,16,17,19,20,21,22/E:(18,19,20)/F:6,7,8,1,9,2,3,4,5,10,15,11,12,14,13,18,16,19,20,17,21,22/E:(18,19)/rA:38cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s6s7s8;d1s2;s3d5;s1s3s7;s4s5;s5;d4;;s8;;;s9s10;s9d17s19s20;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s15;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7527,-4.6795,0;2.1348,-2.7774,0;3.3948,-3.4195,0;.5416,-4.3464,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.1005,-5.6064,0;4.3459,-3.1105,0;-.7184,-3.7043,0;-1.3605,-4.9643,0;1.4927,-4.0374,0;-.4095,-4.6554,0;2.9178,-1.0115,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9072,-5.1551,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2403,-2.9439,0;3.5493,-3.895,0;.6961,-4.8219,0;.3871,-3.8708,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.4499,-2.6214,0;-1.2075,-3.6003,0;-1.4645,-5.4534,0;
Duplicates	CHEMBL5187058_m2;CHEMBL5187859_m2;CHEMBL5221998;CHEMBL5222047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187058_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187058_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187058_m2.sdf