CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04201_s0_p7_t0 (4509)

Formula C₁₆H₂₂N₈O₈P

MW 485.37

InChIKey XTFBSLZFYLGYAT-LHGGAPEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -4.68

logP -2.7355

PSA 259.52

MR 109.621

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.10235

PM7_Total_Energy_ev -6283.5173

PM7_Electronic_Energy_ev -56133.06925

PM7_Dipole_Debye 13.56647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.449

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 400.35

PM7_COSMO_Volue_cubic_ang 500.98

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 11.449

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -7.5185

PM7_Electronigativity_ev 7.5185

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 7.190922560742908

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl] phosphate

SMILES c1nc2c(c([nH+]1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OC(=O)C(Cc4c[nH]cn4)[NH3+])O)O

Canonical_SMILES O=C([C@H](Cc1c[nH]cn1)[NH3+])O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc[nH+]c2N)O

InChI 1/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/p+1/fC16H22N8O8P/h17,19,21H,18H2/q+1

InChI_3D 1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/p+2/t8-,9+,11-,12+,15+/m0/s1

AuxInfo 1/1/N:14,7,15,2,1,3,4,16,12,8,10,11,5,6,13,9,24,23,19,21,18,17,20,22,28,29,25,26,30,32,27,31,33/E:(28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCNN+NNNNNN+OOOOOO-OOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d4;s5d6;;;s10;s10;s11;s4;s12;s9s14;d1s6;s1d5;s2s7;d3s8;d2s4;s3s6s13;s5;s16;d9;;s12s13;s10;s11;;s9;s15;d26s30s31s32;s1;s2;s3;s10;s11;s12;s13;s14;s14;s15;s15;s16;s23;s23;s24;s24;s28;s29;s18;s19;s24;s7;/rC:-.868,-1.5137,0;3.1621,-11.764,0;2.4178,-1.0115,0;1.8494,-10.8116,0;;.868,-1.515,0;2.6589,-10.2246,0;.868,-.5079,0;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.8982,-10.503,0;.512,-5.6468,0;-.053,-10.1944,0;0,-2.0116,0;-.868,-.5079,0;3.4712,-10.8083,0;1.8258,-.1969,0;2.1605,-11.7635,0;1.8258,-1.8263,0;0,1,0;-1.0042,-9.8858,0;1.2337,-9.0349,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;3.4562,-12.1684,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.7439,-10.9786,0;1.0525,-10.0274,0;.9876,-5.8011,0;.0365,-5.4925,0;-.2073,-10.67,0;-.433,1.25,0;.433,1.25,0;-1.1585,-10.3614,0;-.8499,-9.4102,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.3017,-.2592,0;3.9462,-10.6523,0;-1.4798,-9.7315,0;2.6579,-9.7246,0;

Duplicates DB04201_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04201_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04201_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04201_s0_p7_t0.sdf

Formula	C₁₆H₂₂N₈O₈P
MW	485.37
InChIKey	XTFBSLZFYLGYAT-LHGGAPEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-4.68
logP	-2.7355
PSA	259.52
MR	109.621
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.10235
PM7_Total_Energy_ev	-6283.5173
PM7_Electronic_Energy_ev	-56133.06925
PM7_Dipole_Debye	13.56647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.449
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	400.35
PM7_COSMO_Volue_cubic_ang	500.98
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	11.449
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-7.5185
PM7_Electronigativity_ev	7.5185
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	7.190922560742908
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl] phosphate
SMILES	c1nc2c(c([nH+]1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OC(=O)C(Cc4c[nH]cn4)[NH3+])O)O
Canonical_SMILES	O=C([C@H](Cc1c[nH]cn1)[NH3+])O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc[nH+]c2N)O
InChI	1/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/p+1/fC16H22N8O8P/h17,19,21H,18H2/q+1
InChI_3D	1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/p+2/t8-,9+,11-,12+,15+/m0/s1
AuxInfo	1/1/N:14,7,15,2,1,3,4,16,12,8,10,11,5,6,13,9,24,23,19,21,18,17,20,22,28,29,25,26,30,32,27,31,33/E:(28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCNN+NNNNNN+OOOOOO-OOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d4;s5d6;;;s10;s10;s11;s4;s12;s9s14;d1s6;s1d5;s2s7;d3s8;d2s4;s3s6s13;s5;s16;d9;;s12s13;s10;s11;;s9;s15;d26s30s31s32;s1;s2;s3;s10;s11;s12;s13;s14;s14;s15;s15;s16;s23;s23;s24;s24;s28;s29;s18;s19;s24;s7;/rC:-.868,-1.5137,0;3.1621,-11.764,0;2.4178,-1.0115,0;1.8494,-10.8116,0;;.868,-1.515,0;2.6589,-10.2246,0;.868,-.5079,0;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.8982,-10.503,0;.512,-5.6468,0;-.053,-10.1944,0;0,-2.0116,0;-.868,-.5079,0;3.4712,-10.8083,0;1.8258,-.1969,0;2.1605,-11.7635,0;1.8258,-1.8263,0;0,1,0;-1.0042,-9.8858,0;1.2337,-9.0349,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;3.4562,-12.1684,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.7439,-10.9786,0;1.0525,-10.0274,0;.9876,-5.8011,0;.0365,-5.4925,0;-.2073,-10.67,0;-.433,1.25,0;.433,1.25,0;-1.1585,-10.3614,0;-.8499,-9.4102,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.3017,-.2592,0;3.9462,-10.6523,0;-1.4798,-9.7315,0;2.6579,-9.7246,0;
Duplicates	DB04201_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04201_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04201_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04201_s0_p7_t0.sdf