CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03829 (4120)

Formula C₉H₁₃N₂O₉P

MW 324.18

InChIKey MOBMOJGXNHLLIR-BWWXNDGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.64

logP -2.6658

PSA 191.98

MR 65.2441

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.85489

PM7_Total_Energy_ev -4490.06371

PM7_Electronic_Energy_ev -28874.90296

PM7_Dipole_Debye 6.18796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 286.63

PM7_COSMO_Volue_cubic_ang 322.06

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 3.0919098415532247

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

SMILES c1c(c(=O)[nH]c(=O)[nH]1)C2C(C(C(O2)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)COP(=O)(O)O

InChI 1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/f/h10-11,16-17H

InChI_3D 1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1

AuxInfo 1/1/N:1,9,2,8,7,6,5,3,4,10,11,17,16,12,13,14,18,19,20,15,21/E:(16,17,18)/F:1,9,2,8,7,6,5,3,4,10,11,17,16,12,13,18,19,14,20,15,21/E:(16,17)/rA:34cCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;s8;s1s4;s3s4;d3;d4;;s5s8;s6;s7;;;s9;d14s18s19s20;s1;s5;s6;s7;s8;s9;s9;s10;s11;s16;s17;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.6048,-1.1743,0;-2.4735,-.676,0;-2.2704,.3048,0;-2.2772,2.0548,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2888,5.0547,0;-1.2716,.413,0;-.299,-2.3393,0;-4.1402,-.1426,0;-3.2849,4.0509,0;-1.2849,4.0586,0;-2.281,3.0547,0;-2.2849,4.0547,0;-.4337,1.2538,0;-.5701,-.9047,0;-1.8972,-1.5799,0;-2.6752,-1.1335,0;-2.7679,.3548,0;-1.7772,2.0567,0;-2.7772,2.0528,0;.8674,2.0126,0;2.1675,-.2506,0;-.4007,-2.8289,0;-4.5103,-.4788,0;-3.5366,4.4829,0;-1.0332,3.6266,0;

Duplicates DB03829

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03829.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03829.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03829.sdf

Formula	C₉H₁₃N₂O₉P
MW	324.18
InChIKey	MOBMOJGXNHLLIR-BWWXNDGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.64
logP	-2.6658
PSA	191.98
MR	65.2441
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.85489
PM7_Total_Energy_ev	-4490.06371
PM7_Electronic_Energy_ev	-28874.90296
PM7_Dipole_Debye	6.18796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	286.63
PM7_COSMO_Volue_cubic_ang	322.06
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	3.0919098415532247
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-(2,4-dioxo-1~{H}-pyrimidin-5-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)COP(=O)(O)O
InChI	1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/f/h10-11,16-17H
InChI_3D	1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
AuxInfo	1/1/N:1,9,2,8,7,6,5,3,4,10,11,17,16,12,13,14,18,19,20,15,21/E:(16,17,18)/F:1,9,2,8,7,6,5,3,4,10,11,17,16,12,13,18,19,14,20,15,21/E:(16,17)/rA:34cCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;s8;s1s4;s3s4;d3;d4;;s5s8;s6;s7;;;s9;d14s18s19s20;s1;s5;s6;s7;s8;s9;s9;s10;s11;s16;s17;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.6048,-1.1743,0;-2.4735,-.676,0;-2.2704,.3048,0;-2.2772,2.0548,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2888,5.0547,0;-1.2716,.413,0;-.299,-2.3393,0;-4.1402,-.1426,0;-3.2849,4.0509,0;-1.2849,4.0586,0;-2.281,3.0547,0;-2.2849,4.0547,0;-.4337,1.2538,0;-.5701,-.9047,0;-1.8972,-1.5799,0;-2.6752,-1.1335,0;-2.7679,.3548,0;-1.7772,2.0567,0;-2.7772,2.0528,0;.8674,2.0126,0;2.1675,-.2506,0;-.4007,-2.8289,0;-4.5103,-.4788,0;-3.5366,4.4829,0;-1.0332,3.6266,0;
Duplicates	DB03829
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03829.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03829.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03829.sdf