CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34525 (11038)

Formula C₁₈H₂₈N₅O₁₉P₃

MW 711.36

InChIKey ZYMMXLQDBUGSID-RMHXIXOZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 24

HB_Donor 9

HB_Acceptor 15

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -4.53

logP -2.6528

PSA 393.78

MR 137.525

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -912.96226

PM7_Total_Energy_ev -9664.46253

PM7_Electronic_Energy_ev -96533.62949

PM7_Dipole_Debye 5.76778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 540.75

PM7_COSMO_Volue_cubic_ang 698.82

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.1681536074476337

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-phosphonooxy-tetrahydrofuran-3-yl]oxy-5-hydroxy-3,4-diphosphonooxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)OC4C(C(C(C(O4)COC(=O)C)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)n1cnc2c1ncnc2N

InChI 1/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/f/h27-28,30-31,33-34H,19H2

InChI_3D 1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,6,12,13,3,11,8,9,7,10,5,4,14,15,23,20,19,21,22,31,24,30,26,34,35,25,32,33,27,36,37,38,28,29,39,41,40,42,44,43,45/E:(27,28,29)(30,31,32)(33,34,35)/F:16,17,18,1,2,6,12,13,3,11,8,9,7,10,5,4,14,15,23,20,19,21,22,31,24,30,34,35,26,32,33,25,36,37,27,38,28,29,39,41,40,42,44,43,45/E:(27,28)(30,31)(33,34)/rA:73cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s7;s8;s7;s8;s9;s10;s11;s6;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s5;d6;;;;s12s14;s13s15;s11;s17;;;;;;;s6s18;s8s15;s7;s9;s10;d25s32s33s40;d26s34s35s41;d27s36s37s42;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;s23;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.7713,-8.8115,0;2.3529,-7.6018,0;3.2201,-3.9826,0;3.3422,-7.748,0;2.2408,-3.7733,0;1.9795,-6.6741,0;3.7188,-3.1159,0;3.9644,-6.9585,0;2.1348,-2.7774,0;2.6017,-5.8846,0;7.0862,-7.8623,0;4.8931,-1.8184,0;5.1274,-8.2661,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.4359,-9.5587,0;-1.3176,-8.3697,0;2.1616,-11.3073,0;-.5097,-2.7747,0;3.0528,-2.3694,0;3.5973,-6.0228,0;1.3127,-5.9288,0;5.5641,-1.0769,0;-.134,-9.1437,0;-.5436,-7.1861,0;3.4256,-10.673,0;1.5273,-10.0433,0;-1.5092,-3.7752,0;-.5087,-4.7747,0;5.7919,-9.0134,0;2.9109,-4.9336,0;.64,-7.9602,0;2.7913,-9.409,0;.4908,-3.7742,0;-.3388,-8.1649,0;2.4765,-10.3582,0;-.5092,-3.7747,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3678,-8.1016,0;3.677,-4.1857,0;3.7825,-7.985,0;2.1883,-4.2706,0;1.5549,-6.9381,0;4.1232,-3.41,0;4.3905,-6.697,0;1.6458,-2.8816,0;2.1607,-5.6489,0;7.5607,-8.0198,0;6.6116,-7.7049,0;7.2436,-7.3878,0;5.2638,-2.1539,0;4.5223,-1.4829,0;5.501,-7.9339,0;4.7537,-8.5984,0;-.433,1.25,0;.433,1.25,0;.8233,-6.0312,0;6.0529,-1.1821,0;-.5067,-9.4771,0;-1.0186,-7.0301,0;3.5266,-11.1627,0;1.4263,-9.5536,0;-1.759,-4.2083,0;-.0756,-5.0245,0;

Duplicates ChEBI34525

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34525.sdf

Formula	C₁₈H₂₈N₅O₁₉P₃
MW	711.36
InChIKey	ZYMMXLQDBUGSID-RMHXIXOZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	24
HB_Donor	9
HB_Acceptor	15
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-4.53
logP	-2.6528
PSA	393.78
MR	137.525
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-912.96226
PM7_Total_Energy_ev	-9664.46253
PM7_Electronic_Energy_ev	-96533.62949
PM7_Dipole_Debye	5.76778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	540.75
PM7_COSMO_Volue_cubic_ang	698.82
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.1681536074476337
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-phosphonooxy-tetrahydrofuran-3-yl]oxy-5-hydroxy-3,4-diphosphonooxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)OC4C(C(C(C(O4)COC(=O)C)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)n1cnc2c1ncnc2N
InChI	1/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/f/h27-28,30-31,33-34H,19H2
InChI_3D	1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,6,12,13,3,11,8,9,7,10,5,4,14,15,23,20,19,21,22,31,24,30,26,34,35,25,32,33,27,36,37,38,28,29,39,41,40,42,44,43,45/E:(27,28,29)(30,31,32)(33,34,35)/F:16,17,18,1,2,6,12,13,3,11,8,9,7,10,5,4,14,15,23,20,19,21,22,31,24,30,34,35,26,32,33,25,36,37,27,38,28,29,39,41,40,42,44,43,45/E:(27,28)(30,31)(33,34)/rA:73cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s7;s8;s7;s8;s9;s10;s11;s6;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s5;d6;;;;s12s14;s13s15;s11;s17;;;;;;;s6s18;s8s15;s7;s9;s10;d25s32s33s40;d26s34s35s41;d27s36s37s42;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;s23;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.7713,-8.8115,0;2.3529,-7.6018,0;3.2201,-3.9826,0;3.3422,-7.748,0;2.2408,-3.7733,0;1.9795,-6.6741,0;3.7188,-3.1159,0;3.9644,-6.9585,0;2.1348,-2.7774,0;2.6017,-5.8846,0;7.0862,-7.8623,0;4.8931,-1.8184,0;5.1274,-8.2661,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.4359,-9.5587,0;-1.3176,-8.3697,0;2.1616,-11.3073,0;-.5097,-2.7747,0;3.0528,-2.3694,0;3.5973,-6.0228,0;1.3127,-5.9288,0;5.5641,-1.0769,0;-.134,-9.1437,0;-.5436,-7.1861,0;3.4256,-10.673,0;1.5273,-10.0433,0;-1.5092,-3.7752,0;-.5087,-4.7747,0;5.7919,-9.0134,0;2.9109,-4.9336,0;.64,-7.9602,0;2.7913,-9.409,0;.4908,-3.7742,0;-.3388,-8.1649,0;2.4765,-10.3582,0;-.5092,-3.7747,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3678,-8.1016,0;3.677,-4.1857,0;3.7825,-7.985,0;2.1883,-4.2706,0;1.5549,-6.9381,0;4.1232,-3.41,0;4.3905,-6.697,0;1.6458,-2.8816,0;2.1607,-5.6489,0;7.5607,-8.0198,0;6.6116,-7.7049,0;7.2436,-7.3878,0;5.2638,-2.1539,0;4.5223,-1.4829,0;5.501,-7.9339,0;4.7537,-8.5984,0;-.433,1.25,0;.433,1.25,0;.8233,-6.0312,0;6.0529,-1.1821,0;-.5067,-9.4771,0;-1.0186,-7.0301,0;3.5266,-11.1627,0;1.4263,-9.5536,0;-1.759,-4.2083,0;-.0756,-5.0245,0;
Duplicates	ChEBI34525
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34525.sdf