CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02790 (3059)

Formula C₁₅H₁₈N₂O₁₂P₂

MW 480.26

InChIKey ZHUWBKDWWGKIEN-FLQOMBCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -0.62

logP -0.5312

PSA 226.46

MR 100.941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.68612

PM7_Total_Energy_ev -6357.67925

PM7_Electronic_Energy_ev -52592.83448

PM7_Dipole_Debye 7.23941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -2.298

PM7_COSMO_Area_square_ang 362.93

PM7_COSMO_Volue_cubic_ang 493.51

PM7_Electron_Affinity_ev 2.298

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 6.82

PM7_Global_Hardness_ev 3.41

PM7_Global_Softness_ev 0.2932551319648094

PM7_Chemical_Potential_ev -5.708

PM7_Electronigativity_ev 5.708

PM7_Back_Donation_Energy_ev -0.8525

PM7_Electrophilicity_ev 4.777311436950146

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phenyl hydrogen phosphate

SMILES c1ccc(cc1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3ccc(=O)[nH]c3=O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(Oc2ccccc2)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O

InChI 1/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/f/h16,22,24H

InChI_3D 1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13-,14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,15,6,13,9,11,12,14,10,16,17,18,23,24,19,21,26,20,25,28,22,27,29,31,30/E:(2,3)(4,5)(22,23)(24,25)/F:1,2,3,4,5,7,8,15,6,13,9,11,12,14,10,16,17,18,23,24,19,26,21,25,20,28,22,27,29,31,30/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCNNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s9s10;s8s10s14;d9;d10;;;s13s14;s11;s12;;;s6;s15;;d20s25s27s29;d21s26s28s29;s1;s2;s3;s4;s5;s7;s8;s11;s12;s13;s14;s15;s15;s16;s23;s24;s25;s26;/rC:-8.9016,4.5821,0;-8.0358,5.0824,0;-8.907,3.582,0;-7.1665,4.5777,0;-8.0378,3.0773,0;-7.1631,3.5725,0;;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;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.2803,4.0589,0;-3.2889,.5898,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.9152,3.6895,0;-4.654,.9592,0;-5.6497,2.6938,0;-2.9195,1.9549,0;-4.2846,2.3243,0;-4.7825,3.1916,0;-3.7868,1.4571,0;-9.334,4.8331,0;-8.0353,5.5824,0;-9.341,3.3338,0;-6.7336,4.8279,0;-8.0405,2.5773,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.8033,2.0191,0;-2.3012,2.8864,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.914,4.1895,0;-4.6553,.4592,0;

Duplicates DB02790

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02790.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02790.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02790.sdf

Formula	C₁₅H₁₈N₂O₁₂P₂
MW	480.26
InChIKey	ZHUWBKDWWGKIEN-FLQOMBCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-0.62
logP	-0.5312
PSA	226.46
MR	100.941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.68612
PM7_Total_Energy_ev	-6357.67925
PM7_Electronic_Energy_ev	-52592.83448
PM7_Dipole_Debye	7.23941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-2.298
PM7_COSMO_Area_square_ang	362.93
PM7_COSMO_Volue_cubic_ang	493.51
PM7_Electron_Affinity_ev	2.298
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	6.82
PM7_Global_Hardness_ev	3.41
PM7_Global_Softness_ev	0.2932551319648094
PM7_Chemical_Potential_ev	-5.708
PM7_Electronigativity_ev	5.708
PM7_Back_Donation_Energy_ev	-0.8525
PM7_Electrophilicity_ev	4.777311436950146
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phenyl hydrogen phosphate
SMILES	c1ccc(cc1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3ccc(=O)[nH]c3=O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(Oc2ccccc2)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI	1/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/f/h16,22,24H
InChI_3D	1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13-,14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,15,6,13,9,11,12,14,10,16,17,18,23,24,19,21,26,20,25,28,22,27,29,31,30/E:(2,3)(4,5)(22,23)(24,25)/F:1,2,3,4,5,7,8,15,6,13,9,11,12,14,10,16,17,18,23,24,19,26,21,25,20,28,22,27,29,31,30/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCNNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s9s10;s8s10s14;d9;d10;;;s13s14;s11;s12;;;s6;s15;;d20s25s27s29;d21s26s28s29;s1;s2;s3;s4;s5;s7;s8;s11;s12;s13;s14;s15;s15;s16;s23;s24;s25;s26;/rC:-8.9016,4.5821,0;-8.0358,5.0824,0;-8.907,3.582,0;-7.1665,4.5777,0;-8.0378,3.0773,0;-7.1631,3.5725,0;;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;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.2803,4.0589,0;-3.2889,.5898,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.9152,3.6895,0;-4.654,.9592,0;-5.6497,2.6938,0;-2.9195,1.9549,0;-4.2846,2.3243,0;-4.7825,3.1916,0;-3.7868,1.4571,0;-9.334,4.8331,0;-8.0353,5.5824,0;-9.341,3.3338,0;-6.7336,4.8279,0;-8.0405,2.5773,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.8033,2.0191,0;-2.3012,2.8864,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.914,4.1895,0;-4.6553,.4592,0;
Duplicates	DB02790
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02790.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02790.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02790.sdf