CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03638_t0 (3918)

Formula C₁₉H₂₅N₈O₁₂P

MW 588.43

InChIKey QZDUXDLOEVJGDG-HRTJDSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.6

logP -2.9247

PSA 315.45

MR 128.905

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.40123

PM7_Total_Energy_ev -7880.90941

PM7_Electronic_Energy_ev -78945.90803

PM7_Dipole_Debye 19.9481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 449.04

PM7_COSMO_Volue_cubic_ang 599.59

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 3.4382241472658364

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-3~{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] hydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5ccc(nc5=O)N)CO)O)O)O)[nH]c(nc2=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)n1cnc2c1[nH]c(N)nc2=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)/f/h24,34H,20-21H2

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:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,27,20,22,24,21,25,23,36,33,34,35,28,29,37,30,39,32,31,38,40/rA:65cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6d8;d7s9;s1s3s16;s3s8;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;s24;s26;s26;s27;s27;s33;s34;s35;s36;s37;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.0743,-10.8377,0;.5157,-10.024,0;;.3358,-11.7497,0;-.868,-1.5137,0;1.9201,-11.0423,0;1.965,-4.3904,0;3.5068,-8.5005,0;2.6343,-3.6455,0;2.5106,-8.3979,0;1.0521,-3.9822,0;3.7141,-9.4787,0;2.1348,-2.7774,0;2.1028,-9.3127,0;.512,-5.6468,0;4.4314,-11.075,0;1.8258,-.1969,0;-.868,-.5079,0;1.3301,-11.856,0;1.8258,-1.8263,0;0,-2.0116,0;1.5158,-10.1223,0;-.2512,-12.5593,0;-1.7333,-2.0149,0;0,1,0;2.9145,-11.1488,0;-.4138,-8.5003,0;1.1523,-2.9869,0;2.8505,-9.9837,0;3.3809,-5.4188,0;3.5056,-7.5005,0;4.0507,-2.6177,0;4.8413,-11.9871,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;-.5717,-10.7866,0;.3106,-9.568,0;1.7146,-4.8232,0;4.004,-8.4481,0;2.969,-4.017,0;2.6139,-7.9087,0;.5628,-3.8795,0;4.1894,-9.3236,0;2.5917,-2.5743,0;1.6697,-9.0628,0;.9876,-5.8011,0;.0365,-5.4925,0;4.8875,-10.87,0;3.9753,-11.2799,0;-.0003,-2.5116,0;-.0474,-13.0159,0;-.7485,-12.5075,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;3.9384,-7.25,0;4.5074,-2.8213,0;5.3387,-12.0377,0;-1.4278,-7.5753,0;

Duplicates DB03638_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t0.sdf

Formula	C₁₉H₂₅N₈O₁₂P
MW	588.43
InChIKey	QZDUXDLOEVJGDG-HRTJDSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.6
logP	-2.9247
PSA	315.45
MR	128.905
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.40123
PM7_Total_Energy_ev	-7880.90941
PM7_Electronic_Energy_ev	-78945.90803
PM7_Dipole_Debye	19.9481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	449.04
PM7_COSMO_Volue_cubic_ang	599.59
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	3.4382241472658364
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-3~{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] hydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5ccc(nc5=O)N)CO)O)O)O)[nH]c(nc2=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)n1cnc2c1[nH]c(N)nc2=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)/f/h24,34H,20-21H2
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:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,27,20,22,24,21,25,23,36,33,34,35,28,29,37,30,39,32,31,38,40/rA:65cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6d8;d7s9;s1s3s16;s3s8;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;s24;s26;s26;s27;s27;s33;s34;s35;s36;s37;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.0743,-10.8377,0;.5157,-10.024,0;;.3358,-11.7497,0;-.868,-1.5137,0;1.9201,-11.0423,0;1.965,-4.3904,0;3.5068,-8.5005,0;2.6343,-3.6455,0;2.5106,-8.3979,0;1.0521,-3.9822,0;3.7141,-9.4787,0;2.1348,-2.7774,0;2.1028,-9.3127,0;.512,-5.6468,0;4.4314,-11.075,0;1.8258,-.1969,0;-.868,-.5079,0;1.3301,-11.856,0;1.8258,-1.8263,0;0,-2.0116,0;1.5158,-10.1223,0;-.2512,-12.5593,0;-1.7333,-2.0149,0;0,1,0;2.9145,-11.1488,0;-.4138,-8.5003,0;1.1523,-2.9869,0;2.8505,-9.9837,0;3.3809,-5.4188,0;3.5056,-7.5005,0;4.0507,-2.6177,0;4.8413,-11.9871,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;-.5717,-10.7866,0;.3106,-9.568,0;1.7146,-4.8232,0;4.004,-8.4481,0;2.969,-4.017,0;2.6139,-7.9087,0;.5628,-3.8795,0;4.1894,-9.3236,0;2.5917,-2.5743,0;1.6697,-9.0628,0;.9876,-5.8011,0;.0365,-5.4925,0;4.8875,-10.87,0;3.9753,-11.2799,0;-.0003,-2.5116,0;-.0474,-13.0159,0;-.7485,-12.5075,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;3.9384,-7.25,0;4.5074,-2.8213,0;5.3387,-12.0377,0;-1.4278,-7.5753,0;
Duplicates	DB03638_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03638_t0.sdf