CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03664 (3952)

Formula C₁₉H₂₈N₇O₂₄P₅

MW 893.33

InChIKey CPTLFMDLEWCNMJ-JOKUJWDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 31

HB_Donor 11

HB_Acceptor 19

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -4.11

logP -2.6201

PSA 514.79

MR 168.142

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1239.24095

PM7_Total_Energy_ev -11992.93032

PM7_Electronic_Energy_ev -141268.59758

PM7_Dipole_Debye 9.37719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -2.684

PM7_COSMO_Area_square_ang 516.92

PM7_COSMO_Volue_cubic_ang 826.81

PM7_Electron_Affinity_ev 2.684

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 6.024

PM7_Global_Hardness_ev 3.012

PM7_Global_Softness_ev 0.33200531208499334

PM7_Chemical_Potential_ev -5.696

PM7_Electronigativity_ev 5.696

PM7_Back_Donation_Energy_ev -0.753

PM7_Electrophilicity_ev 5.385859229747676

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-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)OCC4C(C(C(O4)n5ccc(=O)[nH]c5=O)O)O)O)O

Canonical_SMILES O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O

InChI 1/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/f/h24,33,35,37,39,41H,20H2

InChI_3D 1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1

AuxInfo 1/1/N:6,7,19,18,1,2,15,14,8,3,11,10,13,12,5,4,17,16,9,26,21,20,22,24,25,23,27,37,36,39,38,28,30,41,29,40,32,43,31,42,33,44,46,45,35,34,48,47,50,49,52,51,54,53,55/E:(33,34)(35,36)(37,38)(39,40)(41,42)/F:6,7,19,18,1,2,15,14,8,3,11,10,13,12,5,4,17,16,9,26,21,20,22,24,25,23,27,37,36,39,38,28,41,30,40,29,43,32,42,31,44,33,46,45,35,34,48,47,50,49,52,51,54,53,55/rA:83cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOPPPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s4;s1d5;d2s3;s2s4s16;s8s9;s7s9s17;s5;d8;d9;;;;;;s14s16;s15s17;s10;s11;s12;s13;;;;;;s18;s19;;;;;d29s40s45s47;d30s41s46s48;d31s42s47s49;d32s43s48s50;d33s44s49s50;s1;s2;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s24;s26;s26;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;15.8951,.564,0;15.6811,-.4181,0;16.8485,.8656,0;17.3762,-.7873,0;3.2201,-3.9826,0;15.2478,-3.3829,0;2.2408,-3.7733,0;16.2015,-3.0772,0;3.7188,-3.1159,0;14.6654,-2.5701,0;2.1348,-2.7774,0;16.2078,-2.0756,0;4.8931,-1.8184,0;13.3678,-1.3958,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;17.5901,.1948,0;16.4207,-1.0985,0;0,1,0;17.0613,1.8427,0;18.1179,-1.458,0;5.4937,.3355,0;12.5559,.6877,0;7.047,-2.419,0;11.2844,-2.2077,0;8.3186,.4764,0;3.0528,-2.3694,0;15.2538,-1.761,0;2.679,-5.6469,0;15.9518,-4.985,0;.4908,-3.7742,0;17.9429,-2.9039,0;6.9061,.406,0;11.1435,.6173,0;8.4594,-2.3485,0;9.8719,-2.2781,0;9.731,.5468,0;5.5641,-1.0769,0;12.6264,-.7248,0;6.9765,-1.0065,0;11.2139,-.7952,0;8.389,-.9361,0;9.8015,-.8656,0;6.2351,-.3355,0;11.8849,-.0538,0;7.718,-1.6775,0;10.5429,-1.5367,0;9.06,-.1946,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;15.5256,.901,0;15.2044,-.5688,0;3.677,-4.1857,0;14.8133,-3.6304,0;2.1883,-4.2706,0;16.3031,-3.5667,0;4.1232,-3.41,0;14.2923,-2.9029,0;1.6458,-2.8816,0;16.7048,-2.1307,0;4.5223,-1.4829,0;5.2638,-2.1539,0;13.7033,-1.0251,0;13.0323,-1.7665,0;18.0662,.3476,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;15.656,-5.3881,0;.241,-4.2073,0;18.2345,-3.3101,0;6.7528,.8819,0;11.2487,1.1061,0;8.3542,-2.8373,0;10.0252,-2.754,0;9.5777,1.0227,0;

Duplicates DB03664

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03664.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03664.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03664.sdf

Formula	C₁₉H₂₈N₇O₂₄P₅
MW	893.33
InChIKey	CPTLFMDLEWCNMJ-JOKUJWDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	31
HB_Donor	11
HB_Acceptor	19
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-4.11
logP	-2.6201
PSA	514.79
MR	168.142
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1239.24095
PM7_Total_Energy_ev	-11992.93032
PM7_Electronic_Energy_ev	-141268.59758
PM7_Dipole_Debye	9.37719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-2.684
PM7_COSMO_Area_square_ang	516.92
PM7_COSMO_Volue_cubic_ang	826.81
PM7_Electron_Affinity_ev	2.684
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	6.024
PM7_Global_Hardness_ev	3.012
PM7_Global_Softness_ev	0.33200531208499334
PM7_Chemical_Potential_ev	-5.696
PM7_Electronigativity_ev	5.696
PM7_Back_Donation_Energy_ev	-0.753
PM7_Electrophilicity_ev	5.385859229747676
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-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)OCC4C(C(C(O4)n5ccc(=O)[nH]c5=O)O)O)O)O
Canonical_SMILES	O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O
InChI	1/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/f/h24,33,35,37,39,41H,20H2
InChI_3D	1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
AuxInfo	1/1/N:6,7,19,18,1,2,15,14,8,3,11,10,13,12,5,4,17,16,9,26,21,20,22,24,25,23,27,37,36,39,38,28,30,41,29,40,32,43,31,42,33,44,46,45,35,34,48,47,50,49,52,51,54,53,55/E:(33,34)(35,36)(37,38)(39,40)(41,42)/F:6,7,19,18,1,2,15,14,8,3,11,10,13,12,5,4,17,16,9,26,21,20,22,24,25,23,27,37,36,39,38,28,41,30,40,29,43,32,42,31,44,33,46,45,35,34,48,47,50,49,52,51,54,53,55/rA:83cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOPPPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s4;s1d5;d2s3;s2s4s16;s8s9;s7s9s17;s5;d8;d9;;;;;;s14s16;s15s17;s10;s11;s12;s13;;;;;;s18;s19;;;;;d29s40s45s47;d30s41s46s48;d31s42s47s49;d32s43s48s50;d33s44s49s50;s1;s2;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s24;s26;s26;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;15.8951,.564,0;15.6811,-.4181,0;16.8485,.8656,0;17.3762,-.7873,0;3.2201,-3.9826,0;15.2478,-3.3829,0;2.2408,-3.7733,0;16.2015,-3.0772,0;3.7188,-3.1159,0;14.6654,-2.5701,0;2.1348,-2.7774,0;16.2078,-2.0756,0;4.8931,-1.8184,0;13.3678,-1.3958,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;17.5901,.1948,0;16.4207,-1.0985,0;0,1,0;17.0613,1.8427,0;18.1179,-1.458,0;5.4937,.3355,0;12.5559,.6877,0;7.047,-2.419,0;11.2844,-2.2077,0;8.3186,.4764,0;3.0528,-2.3694,0;15.2538,-1.761,0;2.679,-5.6469,0;15.9518,-4.985,0;.4908,-3.7742,0;17.9429,-2.9039,0;6.9061,.406,0;11.1435,.6173,0;8.4594,-2.3485,0;9.8719,-2.2781,0;9.731,.5468,0;5.5641,-1.0769,0;12.6264,-.7248,0;6.9765,-1.0065,0;11.2139,-.7952,0;8.389,-.9361,0;9.8015,-.8656,0;6.2351,-.3355,0;11.8849,-.0538,0;7.718,-1.6775,0;10.5429,-1.5367,0;9.06,-.1946,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;15.5256,.901,0;15.2044,-.5688,0;3.677,-4.1857,0;14.8133,-3.6304,0;2.1883,-4.2706,0;16.3031,-3.5667,0;4.1232,-3.41,0;14.2923,-2.9029,0;1.6458,-2.8816,0;16.7048,-2.1307,0;4.5223,-1.4829,0;5.2638,-2.1539,0;13.7033,-1.0251,0;13.0323,-1.7665,0;18.0662,.3476,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;15.656,-5.3881,0;.241,-4.2073,0;18.2345,-3.3101,0;6.7528,.8819,0;11.2487,1.1061,0;8.3542,-2.8373,0;10.0252,-2.754,0;9.5777,1.0227,0;
Duplicates	DB03664
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03664.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03664.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03664.sdf