CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03233_p7 (3505)

Formula C₁₀H₁₅N₃O₇P

MW 320.22

InChIKey BQZMHQZNZNBJNF-DCMGXDQTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.57

logP -2.1477

PSA 168.3

MR 71.7869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.99901

PM7_Total_Energy_ev -4233.00675

PM7_Electronic_Energy_ev -28760.01731

PM7_Dipole_Debye 33.77166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.57

PM7_LUMO_Energy_ev 0.913

PM7_COSMO_Area_square_ang 286.09

PM7_COSMO_Volue_cubic_ang 331.66

PM7_Electron_Affinity_ev -0.913

PM7_Ionization_Energy_ev 2.57

PM7_Energy_Gap_ev 3.483

PM7_Global_Hardness_ev 1.7415

PM7_Global_Softness_ev 0.5742176284811944

PM7_Chemical_Potential_ev -0.8285

PM7_Electronigativity_ev 0.8285

PM7_Back_Donation_Energy_ev -0.435375

PM7_Electrophilicity_ev 0.19707500717772036

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)([O-])[O-])[NH3+])C

Canonical_SMILES O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@@H]([C@H](C1)[NH3+])COP(=O)(O)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)/p-1/fC10H15N3O7P/h11-12H/q-1

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)/p+1/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:m/E:m/rA:36cCCCCCCCCCCNNN+OOOOO-O-OPHHHHHHHHHHHHHHH/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;s13;/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;3.1548,4.7962,0;2.4834,5.5373,0;3.1897,5.5024,0;

Duplicates DB03233_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p7.sdf

Formula	C₁₀H₁₅N₃O₇P
MW	320.22
InChIKey	BQZMHQZNZNBJNF-DCMGXDQTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.57
logP	-2.1477
PSA	168.3
MR	71.7869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.99901
PM7_Total_Energy_ev	-4233.00675
PM7_Electronic_Energy_ev	-28760.01731
PM7_Dipole_Debye	33.77166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.57
PM7_LUMO_Energy_ev	0.913
PM7_COSMO_Area_square_ang	286.09
PM7_COSMO_Volue_cubic_ang	331.66
PM7_Electron_Affinity_ev	-0.913
PM7_Ionization_Energy_ev	2.57
PM7_Energy_Gap_ev	3.483
PM7_Global_Hardness_ev	1.7415
PM7_Global_Softness_ev	0.5742176284811944
PM7_Chemical_Potential_ev	-0.8285
PM7_Electronigativity_ev	0.8285
PM7_Back_Donation_Energy_ev	-0.435375
PM7_Electrophilicity_ev	0.19707500717772036
OPENEYE_Name	[(2~{S},3~{S},5~{R})-3-azaniumyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)([O-])[O-])[NH3+])C
Canonical_SMILES	O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@@H]([C@H](C1)[NH3+])COP(=O)(O)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)/p-1/fC10H15N3O7P/h11-12H/q-1
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)/p+1/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:m/E:m/rA:36cCCCCCCCCCCNNN+OOOOO-O-OPHHHHHHHHHHHHHHH/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;s13;/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;3.1548,4.7962,0;2.4834,5.5373,0;3.1897,5.5024,0;
Duplicates	DB03233_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03233_p7.sdf