CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04259_t1 (4572)

Formula C₁₁H₁₆N₅O₈P

MW 377.25

InChIKey ZMWJGXGSWZFZPJ-QJGLQXHYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.33

logP -2.167

PSA 204.51

MR 89.2198

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.92124

PM7_Total_Energy_ev -5036.77314

PM7_Electronic_Energy_ev -37327.05087

PM7_Dipole_Debye 33.1776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.038

PM7_LUMO_Energy_ev 4.233

PM7_COSMO_Area_square_ang 323.92

PM7_COSMO_Volue_cubic_ang 379.42

PM7_Electron_Affinity_ev -4.233

PM7_Ionization_Energy_ev 0.038

PM7_Energy_Gap_ev 4.271

PM7_Global_Hardness_ev 2.1355

PM7_Global_Softness_ev 0.46827440880355886

PM7_Chemical_Potential_ev 2.0975

PM7_Electronigativity_ev -2.0975

PM7_Back_Donation_Energy_ev -0.533875

PM7_Electrophilicity_ev 1.0300880941231563

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[(7~{S})-2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c12c(nc([nH]c1=O)N)N(CN2C)C3C(C(C(O3)COP(=O)([O-])[O-])O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O

InChI 1/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/p-2/fC11H16N5O8P/h14H,12H2/q-2

InChI_3D 1S/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,11,5,8,1,6,7,2,3,9,4,16,13,12,14,15,20,21,17,18,22,23,24,19,25/E:(20,21,22)/F:m/E:m/rA:41cCCCCCCCCCCCNNNNNOOOOOO-O-OPHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;;s8;s3s4;s2d4;s1s5s10;s2s5s9;s4;d3;;s8s9;s6;s7;;;s11;d18s22s23s24;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s16;s16;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1349,.7541,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.7893,-.6769,0;2.7894,-1.3461,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB04259_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04259_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04259_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04259_t1.sdf

Formula	C₁₁H₁₆N₅O₈P
MW	377.25
InChIKey	ZMWJGXGSWZFZPJ-QJGLQXHYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.33
logP	-2.167
PSA	204.51
MR	89.2198
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.92124
PM7_Total_Energy_ev	-5036.77314
PM7_Electronic_Energy_ev	-37327.05087
PM7_Dipole_Debye	33.1776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.038
PM7_LUMO_Energy_ev	4.233
PM7_COSMO_Area_square_ang	323.92
PM7_COSMO_Volue_cubic_ang	379.42
PM7_Electron_Affinity_ev	-4.233
PM7_Ionization_Energy_ev	0.038
PM7_Energy_Gap_ev	4.271
PM7_Global_Hardness_ev	2.1355
PM7_Global_Softness_ev	0.46827440880355886
PM7_Chemical_Potential_ev	2.0975
PM7_Electronigativity_ev	-2.0975
PM7_Back_Donation_Energy_ev	-0.533875
PM7_Electrophilicity_ev	1.0300880941231563
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(7~{S})-2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c12c(nc([nH]c1=O)N)N(CN2C)C3C(C(C(O3)COP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O
InChI	1/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/p-2/fC11H16N5O8P/h14H,12H2/q-2
InChI_3D	1S/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,11,5,8,1,6,7,2,3,9,4,16,13,12,14,15,20,21,17,18,22,23,24,19,25/E:(20,21,22)/F:m/E:m/rA:41cCCCCCCCCCCCNNNNNOOOOOO-O-OPHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;;s8;s3s4;s2d4;s1s5s10;s2s5s9;s4;d3;;s8s9;s6;s7;;;s11;d18s22s23s24;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s16;s16;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1349,.7541,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.7893,-.6769,0;2.7894,-1.3461,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB04259_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04259_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04259_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04259_t1.sdf