CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03846 (4137)

Formula C₁₀H₁₅N₂O₉P

MW 338.21

InChIKey WEBVWKFGRVLCNS-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 9

Unbranched_Chain 2

Chiral_Centers 3

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 -2.58

logP -2.2134

PSA 181.12

MR 70.1454

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.32732

PM7_Total_Energy_ev -4640.08592

PM7_Electronic_Energy_ev -32066.80291

PM7_Dipole_Debye 3.45331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 287.74

PM7_COSMO_Volue_cubic_ang 340.3

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 2.935353035829221

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)O)CO

Canonical_SMILES OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O

InChI 1/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/f/h11,17-18H

InChI_3D 1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:5,1,9,10,2,6,7,8,3,4,11,12,18,17,13,14,15,19,20,21,16,22/E:(17,18,19)/F:5,1,9,10,2,6,7,8,3,4,11,12,18,17,13,14,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;s6;s9;;;s10;d15s19s20s21;s1;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-1.7307,-1.0024,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-1.73,-1.5024,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates DB03846

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03846.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03846.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03846.sdf

Formula	C₁₀H₁₅N₂O₉P
MW	338.21
InChIKey	WEBVWKFGRVLCNS-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	9
Unbranched_Chain	2
Chiral_Centers	3
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	-2.58
logP	-2.2134
PSA	181.12
MR	70.1454
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.32732
PM7_Total_Energy_ev	-4640.08592
PM7_Electronic_Energy_ev	-32066.80291
PM7_Dipole_Debye	3.45331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	287.74
PM7_COSMO_Volue_cubic_ang	340.3
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	2.935353035829221
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)O)CO
Canonical_SMILES	OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O
InChI	1/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/f/h11,17-18H
InChI_3D	1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:5,1,9,10,2,6,7,8,3,4,11,12,18,17,13,14,15,19,20,21,16,22/E:(17,18,19)/F:5,1,9,10,2,6,7,8,3,4,11,12,18,17,13,14,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;s6;s9;;;s10;d15s19s20s21;s1;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-1.7307,-1.0024,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-1.73,-1.5024,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	DB03846
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03846.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03846.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03846.sdf