CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04243 (4560)

Formula C₁₀H₁₅N₂O₉P

MW 338.21

InChIKey IGWHDMPTQKSDTL-KKLHHFFQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.04

logP -2.4265

PSA 181.12

MR 70.1454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.29795

PM7_Total_Energy_ev -4639.82101

PM7_Electronic_Energy_ev -31574.64426

PM7_Dipole_Debye 5.85422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 297.63

PM7_COSMO_Volue_cubic_ang 343.28

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 3.118424768914755

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

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)COP(=O)(O)O)O)O)C

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

InChI 1/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/f/h11,17-18H

InChI_3D 1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

AuxInfo 1/1/N:9,1,10,2,7,5,6,3,8,4,11,12,17,18,13,14,15,19,20,21,16,22/E:(17,18,19)/F:9,1,10,2,7,5,6,3,8,4,11,12,17,18,13,14,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;s5;s6;;;s10;d15s19s20s21;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;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;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;

Duplicates DB04243

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04243.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04243.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04243.sdf

Formula	C₁₀H₁₅N₂O₉P
MW	338.21
InChIKey	IGWHDMPTQKSDTL-KKLHHFFQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.04
logP	-2.4265
PSA	181.12
MR	70.1454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.29795
PM7_Total_Energy_ev	-4639.82101
PM7_Electronic_Energy_ev	-31574.64426
PM7_Dipole_Debye	5.85422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	297.63
PM7_COSMO_Volue_cubic_ang	343.28
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	3.118424768914755
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)COP(=O)(O)O)O)O)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O
InChI	1/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/f/h11,17-18H
InChI_3D	1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
AuxInfo	1/1/N:9,1,10,2,7,5,6,3,8,4,11,12,17,18,13,14,15,19,20,21,16,22/E:(17,18,19)/F:9,1,10,2,7,5,6,3,8,4,11,12,17,18,13,14,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;s5;s6;;;s10;d15s19s20s21;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;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;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;
Duplicates	DB04243
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04243.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04243.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04243.sdf