CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04691 (5013)

Formula C₁₅H₂₁N₄O₉P

MW 432.33

InChIKey WIDKIMZIZVKQGR-PCSKMAHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.77

logP -1.5055

PSA 187.94

MR 96.2506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.48859

PM7_Total_Energy_ev -5706.54051

PM7_Electronic_Energy_ev -46079.88488

PM7_Dipole_Debye 6.43372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 383.6

PM7_COSMO_Volue_cubic_ang 465.34

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.909233016983017

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

SMILES c1cn(cn1)CCOC2C(C(OC2n3cc(c(=O)[nH]c3=O)C)COP(=O)(O)O)O

Canonical_SMILES O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OCCn1cncc1)n1cc(C)c(=O)[nH]c1=O

InChI 1/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/f/h17,23-24H

InChI_3D 1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1

AuxInfo 1/1/N:12,1,2,14,15,4,13,3,5,10,8,9,6,11,7,16,18,17,19,24,20,21,22,25,26,27,28,23,29/E:(23,24,25)/F:12,1,2,14,15,4,13,3,5,10,8,9,6,11,7,16,18,17,19,24,20,21,25,26,22,27,28,23,29/E:(23,24)/rA:50cCCCCCCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s5;;;s8;s8;s9;s5;s10;;s14;s1d3;s2s3s14;s6s7;s4s7s11;d6;d7;;s10s11;s8;;;s9s15;s13;d22s25s26s28;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;s24;s25;s26;/rC:-5.4797,2.0301,0;-4.6678,2.614,0;-4.1706,1.0727,0;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;-.8653,-.5012,0;3.787,2.4528,0;-2.9066,2.3357,0;-1.9554,2.6442,0;-5.1722,1.077,0;-3.8578,2.0272,0;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;.4984,5.4098,0;5.0237,.5898,0;6.0194,2.3243,0;-1.0042,2.9527,0;4.6543,1.9549,0;5.5216,1.4571,0;-5.9547,2.1862,0;-4.667,3.114,0;-3.878,.6672,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;4.036,2.8864,0;3.5381,2.0191,0;-2.7524,1.8601,0;-3.0609,2.8113,0;-2.1096,3.1198,0;-1.8011,2.1686,0;2.1675,-.2506,0;.7017,5.8666,0;5.2748,.1574,0;5.7683,2.7567,0;

Duplicates DB04691

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04691.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04691.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04691.sdf

Formula	C₁₅H₂₁N₄O₉P
MW	432.33
InChIKey	WIDKIMZIZVKQGR-PCSKMAHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.77
logP	-1.5055
PSA	187.94
MR	96.2506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.48859
PM7_Total_Energy_ev	-5706.54051
PM7_Electronic_Energy_ev	-46079.88488
PM7_Dipole_Debye	6.43372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	383.6
PM7_COSMO_Volue_cubic_ang	465.34
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.909233016983017
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-3-hydroxy-4-(2-imidazol-1-ylethoxy)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cn(cn1)CCOC2C(C(OC2n3cc(c(=O)[nH]c3=O)C)COP(=O)(O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OCCn1cncc1)n1cc(C)c(=O)[nH]c1=O
InChI	1/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/f/h17,23-24H
InChI_3D	1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1
AuxInfo	1/1/N:12,1,2,14,15,4,13,3,5,10,8,9,6,11,7,16,18,17,19,24,20,21,22,25,26,27,28,23,29/E:(23,24,25)/F:12,1,2,14,15,4,13,3,5,10,8,9,6,11,7,16,18,17,19,24,20,21,25,26,22,27,28,23,29/E:(23,24)/rA:50cCCCCCCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s5;;;s8;s8;s9;s5;s10;;s14;s1d3;s2s3s14;s6s7;s4s7s11;d6;d7;;s10s11;s8;;;s9s15;s13;d22s25s26s28;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;s24;s25;s26;/rC:-5.4797,2.0301,0;-4.6678,2.614,0;-4.1706,1.0727,0;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;-.8653,-.5012,0;3.787,2.4528,0;-2.9066,2.3357,0;-1.9554,2.6442,0;-5.1722,1.077,0;-3.8578,2.0272,0;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;.4984,5.4098,0;5.0237,.5898,0;6.0194,2.3243,0;-1.0042,2.9527,0;4.6543,1.9549,0;5.5216,1.4571,0;-5.9547,2.1862,0;-4.667,3.114,0;-3.878,.6672,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;4.036,2.8864,0;3.5381,2.0191,0;-2.7524,1.8601,0;-3.0609,2.8113,0;-2.1096,3.1198,0;-1.8011,2.1686,0;2.1675,-.2506,0;.7017,5.8666,0;5.2748,.1574,0;5.7683,2.7567,0;
Duplicates	DB04691
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04691.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04691.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04691.sdf