CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01995 (2244)

Formula C₁₀H₁₆N₃O₈P

MW 337.23

InChIKey NJQONZSFUKNYOY-AQXORACZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

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 -2.94

logP -1.5564

PSA 187.17

MR 71.7241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.06176

PM7_Total_Energy_ev -4544.02923

PM7_Electronic_Energy_ev -31473.98555

PM7_Dipole_Debye 7.07989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 298.44

PM7_COSMO_Volue_cubic_ang 345.99

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.9412354684294506

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

SMILES c1c(c(nc(=O)n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(nc1=O)N)COP(=O)(O)O

InChI 1/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/f/h17-18H,11H2

InChI_3D 1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

AuxInfo 1/1/N:9,1,10,2,7,5,6,3,8,4,13,11,12,17,18,14,15,19,20,21,16,22/E:(17,18,19)/F:9,1,10,2,7,5,6,3,8,4,13,11,12,17,18,14,19,20,15,21,16,22/E:(17,18)/rA:38cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;d3s4;s1s4s8;s3;d4;;s7s8;s5;s6;;;s10;d15s19s20s21;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s13;s17;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;

Duplicates DB01995

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01995.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01995.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01995.sdf

Formula	C₁₀H₁₆N₃O₈P
MW	337.23
InChIKey	NJQONZSFUKNYOY-AQXORACZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
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	-2.94
logP	-1.5564
PSA	187.17
MR	71.7241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.06176
PM7_Total_Energy_ev	-4544.02923
PM7_Electronic_Energy_ev	-31473.98555
PM7_Dipole_Debye	7.07989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	298.44
PM7_COSMO_Volue_cubic_ang	345.99
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.9412354684294506
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(nc(=O)n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(nc1=O)N)COP(=O)(O)O
InChI	1/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/f/h17-18H,11H2
InChI_3D	1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
AuxInfo	1/1/N:9,1,10,2,7,5,6,3,8,4,13,11,12,17,18,14,15,19,20,21,16,22/E:(17,18,19)/F:9,1,10,2,7,5,6,3,8,4,13,11,12,17,18,14,19,20,15,21,16,22/E:(17,18)/rA:38cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;d3s4;s1s4s8;s3;d4;;s7s8;s5;s6;;;s10;d15s19s20s21;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s13;s17;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;
Duplicates	DB01995
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01995.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01995.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01995.sdf