CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03233_p0 (3504)

Formula C₁₀H₁₆N₃O₇P

MW 321.23

InChIKey BQZMHQZNZNBJNF-HGJRRALPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP -0.7306

PSA 166.68

MR 70.5292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.13448

PM7_Total_Energy_ev -4249.3007

PM7_Electronic_Energy_ev -28723.34567

PM7_Dipole_Debye 4.50874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 295.67

PM7_COSMO_Volue_cubic_ang 339.48

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.941845813847382

OPENEYE_Name [(2~{S},3~{S},5~{R})-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)N)C

Canonical_SMILES N[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O

InChI 1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/f/h12,16-17H

InChI_3D 1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,14,15,16,18,19,20,17,21/E:(16,17,18)/F:9,5,1,10,2,6,7,8,3,4,13,11,12,14,15,18,19,16,20,17,21/E:(16,17)/rA:37cCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;s6;d3;d4;;s7s8;;;s10;d16s18s19s20;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s13;s13;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4898,0;1.5222,3.9918,0;2.269,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;3.7868,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.8191,5.1667,0;.8674,-1.4976,0;2.6023,1.5026,0;6.3885,.9597,0;1.8621,2.406,0;6.0191,2.3248,0;5.0234,.5903,0;4.654,1.9554,0;5.5213,1.4576,0;-.4337,1.2538,0;.4511,3.9461,0;.1805,3.3338,0;1.2274,4.3957,0;2.5616,3.7299,0;.3702,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.5378,2.0196,0;4.0357,2.8869,0;2.1675,-.2506,0;3.2951,5.0137,0;2.7137,5.6555,0;6.5191,2.3261,0;4.5234,.5891,0;

Duplicates DB03233_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p0.sdf

Formula	C₁₀H₁₆N₃O₇P
MW	321.23
InChIKey	BQZMHQZNZNBJNF-HGJRRALPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	-0.7306
PSA	166.68
MR	70.5292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.13448
PM7_Total_Energy_ev	-4249.3007
PM7_Electronic_Energy_ev	-28723.34567
PM7_Dipole_Debye	4.50874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	295.67
PM7_COSMO_Volue_cubic_ang	339.48
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.941845813847382
OPENEYE_Name	[(2~{S},3~{S},5~{R})-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)N)C
Canonical_SMILES	N[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/f/h12,16-17H
InChI_3D	1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,14,15,16,18,19,20,17,21/E:(16,17,18)/F:9,5,1,10,2,6,7,8,3,4,13,11,12,14,15,18,19,16,20,17,21/E:(16,17)/rA:37cCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;s6;d3;d4;;s7s8;;;s10;d16s18s19s20;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s13;s13;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4898,0;1.5222,3.9918,0;2.269,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;3.7868,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.8191,5.1667,0;.8674,-1.4976,0;2.6023,1.5026,0;6.3885,.9597,0;1.8621,2.406,0;6.0191,2.3248,0;5.0234,.5903,0;4.654,1.9554,0;5.5213,1.4576,0;-.4337,1.2538,0;.4511,3.9461,0;.1805,3.3338,0;1.2274,4.3957,0;2.5616,3.7299,0;.3702,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.5378,2.0196,0;4.0357,2.8869,0;2.1675,-.2506,0;3.2951,5.0137,0;2.7137,5.6555,0;6.5191,2.3261,0;4.5234,.5891,0;
Duplicates	DB03233_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p0.sdf