CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02738 (3011)

Formula C₁₀H₁₈N₅O₁₉P₅

MW 667.14

InChIKey WYJWVZZCMBUPSP-HSEIIUHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 24

HB_Donor 9

HB_Acceptor 16

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -1.95

logP -0.8138

PSA 421.24

MR 117.225

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1055.37074

PM7_Total_Energy_ev -8903.74092

PM7_Electronic_Energy_ev -82765.68015

PM7_Dipole_Debye 6.32698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 412.2

PM7_COSMO_Volue_cubic_ang 581.5

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.533603550295858

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl] hydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/f/h18-19,21,23,25,27H,11H2

InChI_3D 1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,22,23,16,24,25,17,26,18,27,19,28,20,29,30,21,31,32,33,34,35,36,37,38,39/E:(18,19,20)(21,22)(23,24)(25,26)(27,28)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,22,23,24,25,16,26,17,27,18,28,19,29,20,30,21,31,32,33,34,35,36,37,38,39/E:(18,19)/rA:57cCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOPPPPPHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;;;;s8s9;s6;s7;;;;;;;s10;;;;;d16s24s25s31;d17s26s30s32;d18s27s31s33;d19s28s32s34;d20s29s33s34;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s22;s23;s24;s25;s26;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.453,-11.0706,0;.846,-7.8578,0;-5.4784,-7.9084,0;-1.6989,-5.9807,0;-2.9334,-9.7855,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.0956,-9.8108,0;-4.1932,-10.428,0;-.4138,-8.5003,0;-4.2186,-7.2659,0;-2.9588,-6.6233,0;-1.6736,-9.1429,0;.2034,-6.598,0;-4.8358,-9.1682,0;-1.0564,-7.2405,0;-3.576,-8.5257,0;-2.3162,-7.8831,0;-5.1444,-10.1194,0;-.1052,-7.5492,0;-4.5272,-8.217,0;-2.0076,-6.9319,0;-2.6248,-8.8343,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-6.467,-10.1455,0;-4.0891,-10.9171,0;-.0791,-8.8718,0;-4.5533,-6.8944,0;-3.0629,-6.1343,0;-1.5695,-9.6319,0;

Duplicates DB02738

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02738.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02738.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02738.sdf

Formula	C₁₀H₁₈N₅O₁₉P₅
MW	667.14
InChIKey	WYJWVZZCMBUPSP-HSEIIUHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	24
HB_Donor	9
HB_Acceptor	16
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-1.95
logP	-0.8138
PSA	421.24
MR	117.225
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1055.37074
PM7_Total_Energy_ev	-8903.74092
PM7_Electronic_Energy_ev	-82765.68015
PM7_Dipole_Debye	6.32698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	412.2
PM7_COSMO_Volue_cubic_ang	581.5
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.533603550295858
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl] hydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/f/h18-19,21,23,25,27H,11H2
InChI_3D	1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,22,23,16,24,25,17,26,18,27,19,28,20,29,30,21,31,32,33,34,35,36,37,38,39/E:(18,19,20)(21,22)(23,24)(25,26)(27,28)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,22,23,24,25,16,26,17,27,18,28,19,29,20,30,21,31,32,33,34,35,36,37,38,39/E:(18,19)/rA:57cCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOPPPPPHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;;;;s8s9;s6;s7;;;;;;;s10;;;;;d16s24s25s31;d17s26s30s32;d18s27s31s33;d19s28s32s34;d20s29s33s34;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s22;s23;s24;s25;s26;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.453,-11.0706,0;.846,-7.8578,0;-5.4784,-7.9084,0;-1.6989,-5.9807,0;-2.9334,-9.7855,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.0956,-9.8108,0;-4.1932,-10.428,0;-.4138,-8.5003,0;-4.2186,-7.2659,0;-2.9588,-6.6233,0;-1.6736,-9.1429,0;.2034,-6.598,0;-4.8358,-9.1682,0;-1.0564,-7.2405,0;-3.576,-8.5257,0;-2.3162,-7.8831,0;-5.1444,-10.1194,0;-.1052,-7.5492,0;-4.5272,-8.217,0;-2.0076,-6.9319,0;-2.6248,-8.8343,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-6.467,-10.1455,0;-4.0891,-10.9171,0;-.0791,-8.8718,0;-4.5533,-6.8944,0;-3.0629,-6.1343,0;-1.5695,-9.6319,0;
Duplicates	DB02738
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02738.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02738.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02738.sdf