CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04672 (4990)

Formula C₁₀H₁₃N₂O₇P

MW 304.2

InChIKey XLPGURCDSRIXFL-LDNKKULLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.25

logP -0.5921

PSA 140.66

MR 67.3478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.61802

PM7_Total_Energy_ev -4021.79629

PM7_Electronic_Energy_ev -24836.91682

PM7_Dipole_Debye 4.40104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 292.39

PM7_COSMO_Volue_cubic_ang 318.51

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 3.063975439798949

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

SMILES C1=CC(OC1COP(=O)(O)O)n2cc(c(=O)[nH]c2=O)C

Canonical_SMILES O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)COP(=O)(O)O

InChI 1/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H

InChI_3D 1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

AuxInfo 1/1/N:9,1,2,3,10,4,7,8,5,6,11,12,13,14,15,17,18,19,16,20/E:(15,16,17)/F:9,1,2,3,10,4,7,8,5,6,11,12,13,14,17,18,15,19,16,20/E:(15,16)/rA:33cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s4;s7;s5s6;s3s6s8;d5;d6;;s7s8;;;s10;d15s17s18s19;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0595,7.1681,0;1.8666,2.4083,0;5.2814,5.7714,0;3.6628,6.9462,0;3.8847,5.5495,0;4.4721,6.3588,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8926,5.034,0;3.7019,4.4465,0;2.1675,-.2506,0;5.7381,5.975,0;3.2061,6.7427,0;

Duplicates DB04672

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04672.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04672.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04672.sdf

Formula	C₁₀H₁₃N₂O₇P
MW	304.2
InChIKey	XLPGURCDSRIXFL-LDNKKULLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.25
logP	-0.5921
PSA	140.66
MR	67.3478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.61802
PM7_Total_Energy_ev	-4021.79629
PM7_Electronic_Energy_ev	-24836.91682
PM7_Dipole_Debye	4.40104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	292.39
PM7_COSMO_Volue_cubic_ang	318.51
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	3.063975439798949
OPENEYE_Name	[(2~{S},5~{R})-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1=CC(OC1COP(=O)(O)O)n2cc(c(=O)[nH]c2=O)C
Canonical_SMILES	O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)COP(=O)(O)O
InChI	1/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H
InChI_3D	1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
AuxInfo	1/1/N:9,1,2,3,10,4,7,8,5,6,11,12,13,14,15,17,18,19,16,20/E:(15,16,17)/F:9,1,2,3,10,4,7,8,5,6,11,12,13,14,17,18,15,19,16,20/E:(15,16)/rA:33cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s4;s7;s5s6;s3s6s8;d5;d6;;s7s8;;;s10;d15s17s18s19;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0595,7.1681,0;1.8666,2.4083,0;5.2814,5.7714,0;3.6628,6.9462,0;3.8847,5.5495,0;4.4721,6.3588,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8926,5.034,0;3.7019,4.4465,0;2.1675,-.2506,0;5.7381,5.975,0;3.2061,6.7427,0;
Duplicates	DB04672
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04672.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04672.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04672.sdf