CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03638_t1 (3919)

Formula C₁₉H₂₄N₈O₁₂P

MW 587.42

InChIKey QZDUXDLOEVJGDG-ZQUWDCMCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 20

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.27

logP -2.9247

PSA 315.45

MR 128.905

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.74088

PM7_Total_Energy_ev -7870.08773

PM7_Electronic_Energy_ev -74178.0416

PM7_Dipole_Debye 12.46768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.262

PM7_LUMO_Energy_ev 1.885

PM7_COSMO_Area_square_ang 484.25

PM7_COSMO_Volue_cubic_ang 591.21

PM7_Electron_Affinity_ev -1.885

PM7_Ionization_Energy_ev 6.262

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -2.1885

PM7_Electronigativity_ev 2.1885

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 0.5878890695961704

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])OC4C(C(OC4n5ccc(nc5=O)N)CO)O)O)O)nc([nH]c2=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(nc1=O)N

InChI 1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/p-1/fC19H24N8O12P/h25H,20-21H2/q-1

InChI_3D 1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1

AuxInfo 1/1/N:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,27,20,22,24,21,25,23,36,33,34,35,28,29,30,37,39,32,31,38,40/E:(34,35)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6s8;d7s9;s1s3s16;s3d8;s5s9s17;s7;s8;d6;d9;;s14s16;s15s17;s10;s11;s12;s19;;s13;s18;d30s37s38s39;s1;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s26;s26;s27;s27;s33;s34;s35;s36;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;2.5387,-9.5049,0;1.5336,-9.5048,0;;3.0362,-10.3724,0;-.868,-1.5137,0;1.5334,-11.2396,0;1.965,-4.3904,0;-1.4557,-11.0316,0;2.6343,-3.6455,0;-.9539,-10.1649,0;1.0521,-3.9822,0;-.7855,-11.7738,0;2.1348,-2.7774,0;.026,-10.372,0;.512,-5.6468,0;.0855,-13.2916,0;1.8258,-.1969,0;-.868,-.5079,0;2.5385,-11.2397,0;1.8258,-1.8263,0;0,-2.0116,0;1.026,-10.3721,0;4.0362,-10.3725,0;-1.7333,-2.0149,0;0,1,0;1.0358,-12.107,0;.846,-7.8578,0;1.1523,-2.9869,0;.1302,-11.3711,0;3.3809,-5.4188,0;-2.8711,-10.0026,0;4.0507,-2.6177,0;.5832,-14.1589,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;2.7894,-9.0723,0;1.2849,-9.071,0;1.7146,-4.8232,0;-1.7901,-11.4034,0;2.969,-4.017,0;-1.4106,-9.9614,0;.5628,-3.8795,0;-1.1902,-12.0674,0;2.5917,-2.5743,0;.078,-9.8747,0;.9876,-5.8011,0;.0365,-5.4925,0;-.3482,-13.5405,0;.5192,-13.0427,0;-1.3017,-.2592,0;4.2862,-10.8055,0;4.2863,-9.9395,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;-3.328,-10.2058,0;4.5074,-2.8213,0;.3321,-14.5913,0;

Duplicates DB03638_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t1.sdf

Formula	C₁₉H₂₄N₈O₁₂P
MW	587.42
InChIKey	QZDUXDLOEVJGDG-ZQUWDCMCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	20
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.27
logP	-2.9247
PSA	315.45
MR	128.905
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.74088
PM7_Total_Energy_ev	-7870.08773
PM7_Electronic_Energy_ev	-74178.0416
PM7_Dipole_Debye	12.46768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.262
PM7_LUMO_Energy_ev	1.885
PM7_COSMO_Area_square_ang	484.25
PM7_COSMO_Volue_cubic_ang	591.21
PM7_Electron_Affinity_ev	-1.885
PM7_Ionization_Energy_ev	6.262
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-2.1885
PM7_Electronigativity_ev	2.1885
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	0.5878890695961704
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])OC4C(C(OC4n5ccc(nc5=O)N)CO)O)O)O)nc([nH]c2=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(nc1=O)N
InChI	1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/p-1/fC19H24N8O12P/h25H,20-21H2/q-1
InChI_3D	1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
AuxInfo	1/1/N:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,27,20,22,24,21,25,23,36,33,34,35,28,29,30,37,39,32,31,38,40/E:(34,35)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6s8;d7s9;s1s3s16;s3d8;s5s9s17;s7;s8;d6;d9;;s14s16;s15s17;s10;s11;s12;s19;;s13;s18;d30s37s38s39;s1;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s26;s26;s27;s27;s33;s34;s35;s36;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;2.5387,-9.5049,0;1.5336,-9.5048,0;;3.0362,-10.3724,0;-.868,-1.5137,0;1.5334,-11.2396,0;1.965,-4.3904,0;-1.4557,-11.0316,0;2.6343,-3.6455,0;-.9539,-10.1649,0;1.0521,-3.9822,0;-.7855,-11.7738,0;2.1348,-2.7774,0;.026,-10.372,0;.512,-5.6468,0;.0855,-13.2916,0;1.8258,-.1969,0;-.868,-.5079,0;2.5385,-11.2397,0;1.8258,-1.8263,0;0,-2.0116,0;1.026,-10.3721,0;4.0362,-10.3725,0;-1.7333,-2.0149,0;0,1,0;1.0358,-12.107,0;.846,-7.8578,0;1.1523,-2.9869,0;.1302,-11.3711,0;3.3809,-5.4188,0;-2.8711,-10.0026,0;4.0507,-2.6177,0;.5832,-14.1589,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;2.7894,-9.0723,0;1.2849,-9.071,0;1.7146,-4.8232,0;-1.7901,-11.4034,0;2.969,-4.017,0;-1.4106,-9.9614,0;.5628,-3.8795,0;-1.1902,-12.0674,0;2.5917,-2.5743,0;.078,-9.8747,0;.9876,-5.8011,0;.0365,-5.4925,0;-.3482,-13.5405,0;.5192,-13.0427,0;-1.3017,-.2592,0;4.2862,-10.8055,0;4.2863,-9.9395,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;-3.328,-10.2058,0;4.5074,-2.8213,0;.3321,-14.5913,0;
Duplicates	DB03638_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t1.sdf