CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03280 (3557)

Formula C₂₀H₃₀N₇O₂₃P₅

MW 891.36

InChIKey JCFDSPQTEMXXLO-CSGBTDGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 30

HB_Donor 10

HB_Acceptor 18

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 30

Lipinski_Violations 3

XLogP3 0

XLogP -2.9

logP -1.2825

PSA 494.56

MR 171.946

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1199.29552

PM7_Total_Energy_ev -11847.6048

PM7_Electronic_Energy_ev -140293.93864

PM7_Dipole_Debye 6.12827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.663

PM7_COSMO_Area_square_ang 535.01

PM7_COSMO_Volue_cubic_ang 825.11

PM7_Electron_Affinity_ev 1.663

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 3.823227465385702

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-[hydroxy-[[(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-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)OCC4C(CC(O4)n5cc(c(=O)[nH]c5=O)C)O)O)O

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

InChI 1/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/f/h25,33,35,37,39,41H,21H2

InChI_3D 1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1

AuxInfo 1/1/N:18,10,6,19,20,1,2,7,11,14,15,17,3,12,13,5,4,8,16,9,27,22,21,23,25,26,24,37,38,39,28,29,30,40,31,41,32,42,33,43,34,44,45,46,36,35,47,48,49,50,51,52,53,54,55/E:(33,34)(35,36)(37,38)(39,40)(41,42)/F:18,10,6,19,20,1,2,7,11,14,15,17,3,12,13,5,4,8,16,9,27,22,21,23,25,26,24,37,38,39,28,29,40,30,41,31,42,32,43,33,44,34,45,46,36,35,47,48,49,50,51,52,53,54,55/rA:85cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOOOOOOPPPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;s10;;s12;s11;s12;s13;s10;s7;s14;s15;d1s4;s1d5;d2s3;s2s4s16;s8s9;s6s9s17;s5;d8;d9;;;;;;s15s16;s14s17;s11;s12;s13;;;;;;s19;s20;;;;;d30s40s45s47;d31s41s46s48;d32s42s47s49;d33s43s48s50;d34s44s49s50;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s25;s27;s27;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;;-10.9042,-9.9174,0;-11.8601,-10.228,0;-12.0653,-11.2067,0;-10.3682,-11.5673,0;-9.6109,-9.3639,0;-8.8662,-8.6943,0;1.965,-4.3904,0;2.6343,-3.6455,0;-7.998,-9.1935,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-9.2024,-10.2766,0;-12.6041,-9.5598,0;-7.0468,-9.5022,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-11.3241,-11.8779,0;-10.1535,-10.5856,0;0,1,0;-13.0164,-11.5157,0;-9.627,-12.2387,0;-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;-8.2071,-10.1761,0;-7.839,-7.2775,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.1932,-10.428,0;-.4138,-8.5003,0;-4.2186,-7.2659,0;-2.9588,-6.6233,0;-1.6736,-9.1429,0;-6.0956,-9.8108,0;.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;-10.8016,-9.4281,0;-9.9049,-8.9595,0;-10.0437,-9.6144,0;-9.2379,-8.3598,0;1.7146,-4.8232,0;2.969,-4.017,0;-7.7951,-8.7365,0;.5628,-3.8795,0;2.5917,-2.5743,0;-9.0995,-10.7659,0;-12.9382,-9.9319,0;-12.2701,-9.1878,0;-12.9761,-9.2258,0;-7.2011,-9.9778,0;-6.8925,-9.0266,0;.9876,-5.8011,0;.0365,-5.4925,0;-11.4287,-12.3668,0;-.433,1.25,0;.433,1.25,0;-8.0428,-6.8209,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-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 DB03280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03280.sdf

Formula	C₂₀H₃₀N₇O₂₃P₅
MW	891.36
InChIKey	JCFDSPQTEMXXLO-CSGBTDGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	30
HB_Donor	10
HB_Acceptor	18
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	30
Lipinski_Violations	3
XLogP3	0
XLogP	-2.9
logP	-1.2825
PSA	494.56
MR	171.946
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1199.29552
PM7_Total_Energy_ev	-11847.6048
PM7_Electronic_Energy_ev	-140293.93864
PM7_Dipole_Debye	6.12827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.663
PM7_COSMO_Area_square_ang	535.01
PM7_COSMO_Volue_cubic_ang	825.11
PM7_Electron_Affinity_ev	1.663
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	3.823227465385702
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-[hydroxy-[[(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-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)OCC4C(CC(O4)n5cc(c(=O)[nH]c5=O)C)O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CO[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)n1cc(C)c(=O)[nH]c1=O
InChI	1/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/f/h25,33,35,37,39,41H,21H2
InChI_3D	1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
AuxInfo	1/1/N:18,10,6,19,20,1,2,7,11,14,15,17,3,12,13,5,4,8,16,9,27,22,21,23,25,26,24,37,38,39,28,29,30,40,31,41,32,42,33,43,34,44,45,46,36,35,47,48,49,50,51,52,53,54,55/E:(33,34)(35,36)(37,38)(39,40)(41,42)/F:18,10,6,19,20,1,2,7,11,14,15,17,3,12,13,5,4,8,16,9,27,22,21,23,25,26,24,37,38,39,28,29,40,30,41,31,42,32,43,33,44,34,45,46,36,35,47,48,49,50,51,52,53,54,55/rA:85cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOOOOOOPPPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;s10;;s12;s11;s12;s13;s10;s7;s14;s15;d1s4;s1d5;d2s3;s2s4s16;s8s9;s6s9s17;s5;d8;d9;;;;;;s15s16;s14s17;s11;s12;s13;;;;;;s19;s20;;;;;d30s40s45s47;d31s41s46s48;d32s42s47s49;d33s43s48s50;d34s44s49s50;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s25;s27;s27;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;;-10.9042,-9.9174,0;-11.8601,-10.228,0;-12.0653,-11.2067,0;-10.3682,-11.5673,0;-9.6109,-9.3639,0;-8.8662,-8.6943,0;1.965,-4.3904,0;2.6343,-3.6455,0;-7.998,-9.1935,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-9.2024,-10.2766,0;-12.6041,-9.5598,0;-7.0468,-9.5022,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-11.3241,-11.8779,0;-10.1535,-10.5856,0;0,1,0;-13.0164,-11.5157,0;-9.627,-12.2387,0;-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;-8.2071,-10.1761,0;-7.839,-7.2775,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.1932,-10.428,0;-.4138,-8.5003,0;-4.2186,-7.2659,0;-2.9588,-6.6233,0;-1.6736,-9.1429,0;-6.0956,-9.8108,0;.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;-10.8016,-9.4281,0;-9.9049,-8.9595,0;-10.0437,-9.6144,0;-9.2379,-8.3598,0;1.7146,-4.8232,0;2.969,-4.017,0;-7.7951,-8.7365,0;.5628,-3.8795,0;2.5917,-2.5743,0;-9.0995,-10.7659,0;-12.9382,-9.9319,0;-12.2701,-9.1878,0;-12.9761,-9.2258,0;-7.2011,-9.9778,0;-6.8925,-9.0266,0;.9876,-5.8011,0;.0365,-5.4925,0;-11.4287,-12.3668,0;-.433,1.25,0;.433,1.25,0;-8.0428,-6.8209,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-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	DB03280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03280.sdf