CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03765 (4048)

Formula C₉H₁₄N₃O₈P

MW 323.2

InChIKey YQUAKORMLHPSLZ-GJHYXATPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

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 -2.9

logP -1.8648

PSA 187.17

MR 66.7581

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.52552

PM7_Total_Energy_ev -4393.47083

PM7_Electronic_Energy_ev -29327.58846

PM7_Dipole_Debye 7.06731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 291.05

PM7_COSMO_Volue_cubic_ang 327.56

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.7900474590626763

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)OP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(nc1=O)N

InChI 1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/f/h16-17H,10H2

InChI_3D 1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,2,9,7,3,5,6,8,4,12,10,11,17,16,13,14,18,19,15,20,21/E:(16,17,18)/F:1,2,9,7,3,5,6,8,4,12,10,11,17,16,13,18,19,14,15,20,21/E:(16,17)/rA:35cCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;;s7s8;s5;s9;;;s6;d14s18s19s20;s1;s2;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.6469,1.693,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-2.9066,2.3357,0;-2.2639,3.5954,0;-1.0042,2.9527,0;-1.9554,2.6442,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.0867,2.206,0;-3.278,2.6705,0;-1.9291,3.9668,0;

Duplicates DB03765

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03765.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03765.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03765.sdf

Formula	C₉H₁₄N₃O₈P
MW	323.2
InChIKey	YQUAKORMLHPSLZ-GJHYXATPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
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	-2.9
logP	-1.8648
PSA	187.17
MR	66.7581
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.52552
PM7_Total_Energy_ev	-4393.47083
PM7_Electronic_Energy_ev	-29327.58846
PM7_Dipole_Debye	7.06731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	291.05
PM7_COSMO_Volue_cubic_ang	327.56
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.7900474590626763
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(nc1=O)N
InChI	1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/f/h16-17H,10H2
InChI_3D	1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,9,7,3,5,6,8,4,12,10,11,17,16,13,14,18,19,15,20,21/E:(16,17,18)/F:1,2,9,7,3,5,6,8,4,12,10,11,17,16,13,18,19,14,15,20,21/E:(16,17)/rA:35cCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;;s7s8;s5;s9;;;s6;d14s18s19s20;s1;s2;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.6469,1.693,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-2.9066,2.3357,0;-2.2639,3.5954,0;-1.0042,2.9527,0;-1.9554,2.6442,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.0867,2.206,0;-3.278,2.6705,0;-1.9291,3.9668,0;
Duplicates	DB03765
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03765.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03765.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03765.sdf