CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02890 (3167)

Formula C₉H₁₃N₂O₁₀P

MW 340.18

InChIKey UDOBICLZEKUKCV-NLZHWLTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.85

logP -3.0293

PSA 201.35

MR 67.2024

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -470.87816

PM7_Total_Energy_ev -4785.35222

PM7_Electronic_Energy_ev -31704.15514

PM7_Dipole_Debye 3.42146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 291.97

PM7_COSMO_Volue_cubic_ang 332.71

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 9.353

PM7_Global_Hardness_ev 4.6765

PM7_Global_Softness_ev 0.21383513311237037

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -1.169125

PM7_Electrophilicity_ev 3.042541457286432

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(n(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(O)cc(=O)[nH]c1=O)COP(=O)(O)O

InChI 1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/f/h10,17-18H

InChI_3D 1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,9,7,3,2,5,6,8,4,10,11,12,16,17,18,13,14,19,20,21,15,22/E:(17,18,19)/F:1,9,7,3,2,5,6,8,4,10,11,12,16,17,18,13,19,20,14,21,15,22/E:(17,18)/rA:35cCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;;s7s8;s2;s5;s6;;;s9;d14s19s20s21;s1;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;s19;s20;/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;6.3888,.9592,0;1.8666,2.4083,0;-.8675,1.5026,0;.4984,5.4098,0;-1.0042,2.9527,0;5.0237,.5898,0;6.0194,2.3243,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4327,-.2506,0;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;2.1675,-.2506,0;-1.2998,1.2513,0;.7017,5.8666,0;-1.3755,3.2875,0;5.2748,.1574,0;5.7683,2.7567,0;

Duplicates DB02890

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02890.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02890.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02890.sdf

Formula	C₉H₁₃N₂O₁₀P
MW	340.18
InChIKey	UDOBICLZEKUKCV-NLZHWLTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.85
logP	-3.0293
PSA	201.35
MR	67.2024
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-470.87816
PM7_Total_Energy_ev	-4785.35222
PM7_Electronic_Energy_ev	-31704.15514
PM7_Dipole_Debye	3.42146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	291.97
PM7_COSMO_Volue_cubic_ang	332.71
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	9.353
PM7_Global_Hardness_ev	4.6765
PM7_Global_Softness_ev	0.21383513311237037
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-1.169125
PM7_Electrophilicity_ev	3.042541457286432
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(n(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(O)cc(=O)[nH]c1=O)COP(=O)(O)O
InChI	1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/f/h10,17-18H
InChI_3D	1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,9,7,3,2,5,6,8,4,10,11,12,16,17,18,13,14,19,20,21,15,22/E:(17,18,19)/F:1,9,7,3,2,5,6,8,4,10,11,12,16,17,18,13,19,20,14,21,15,22/E:(17,18)/rA:35cCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;;s7s8;s2;s5;s6;;;s9;d14s19s20s21;s1;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;s19;s20;/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;6.3888,.9592,0;1.8666,2.4083,0;-.8675,1.5026,0;.4984,5.4098,0;-1.0042,2.9527,0;5.0237,.5898,0;6.0194,2.3243,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4327,-.2506,0;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;2.1675,-.2506,0;-1.2998,1.2513,0;.7017,5.8666,0;-1.3755,3.2875,0;5.2748,.1574,0;5.7683,2.7567,0;
Duplicates	DB02890
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02890.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02890.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02890.sdf