CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02319_p7 (2585)

Formula C₂₁H₂₉N₇O₁₉P₃

MW 776.42

InChIKey LRAVAOPKUBJONV-WDUYBSPGNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 83

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 26

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -9.29

logP -2.9702

PSA 435.24

MR 159.916

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -878.3783

PM7_Total_Energy_ev -10417.70101

PM7_Electronic_Energy_ev -117915.26394

PM7_Dipole_Debye 12.92307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.829

PM7_LUMO_Energy_ev 5.253

PM7_COSMO_Area_square_ang 513.49

PM7_COSMO_Volue_cubic_ang 742.42

PM7_Electron_Affinity_ev -5.253

PM7_Ionization_Energy_ev 0.829

PM7_Energy_Gap_ev 6.082

PM7_Global_Hardness_ev 3.041

PM7_Global_Softness_ev 0.3288391976323578

PM7_Chemical_Potential_ev 2.212

PM7_Electronigativity_ev -2.212

PM7_Back_Donation_Energy_ev -0.76025

PM7_Electrophilicity_ev 0.8044958895100296

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-[(1~{R},2~{S},3~{S})-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)[NH+]5C=C(CC(C5O)O)C(=O)N)O)O)O)OP(=O)([O-])[O-]

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1[NH+]1C=C(C[C@@H]([C@@H]1O)O)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O

InChI 1/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/p-3/fC21H29N7O19P3/h27H,22-23H2/q-3

InChI_3D 1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/p+1/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1

AuxInfo 1/1/N:9,6,21,20,1,2,7,10,16,15,3,12,11,14,13,5,8,4,19,18,17,27,28,23,22,24,26,25,35,37,36,38,29,39,30,40,41,32,43,31,42,46,45,34,33,44,47,48,50,49/E:(35,36,37)(38,39)(40,41)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOOOOOOO-O-O-O-OOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;s7;s9;;;s11;s12;s11;s12;s13;s14;s10;s15;s16;d1s4;s1d5;d2s3;s2s4s17;s6s18s19;s5;s8;d8;;;;s15s17;s16s18;s10;s11;s12;s14;s19;;;;;s13;s20;s21;;d30s40s41s44;d31s42s45s47;d32s43s46s47;s1;s2;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s27;s27;s28;s28;s35;s36;s37;s38;s39;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-9.7818,-5.0427,0;-10.1602,-5.9739,0;-11.1506,-6.1126,0;-9.5439,-6.7614,0;-8.5529,-6.6271,0;1.965,-4.3904,0;-9.1579,-1.6215,0;2.6343,-3.6455,0;-9.8273,-2.3665,0;1.0521,-3.9822,0;-8.2451,-2.0297,0;2.1348,-2.7774,0;-9.3277,-3.2346,0;-8.1745,-5.6959,0;-.6605,-3.6225,0;-6.5324,-2.3894,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-8.787,-4.8989,0;0,1,0;-11.5257,-7.0395,0;-11.7658,-5.3242,0;5.6695,-1.4431,0;-2.4123,-2.2328,0;-4.7806,-3.7791,0;1.1523,-2.9869,0;-8.3452,-3.0251,0;-6.8422,-6.9961,0;3.3809,-5.4188,0;-10.5738,-.5931,0;-11.2437,-3.3943,0;-6.9958,-4.4024,0;5.4474,-2.8397,0;4.2728,-1.221,0;-2.8233,-4.1901,0;-4.3696,-1.8218,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-5.5538,-2.5949,0;-3.5965,-3.006,0;4.8601,-2.0304,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-10.09,-4.649,0;-9.3908,-7.2374,0;-9.9856,-6.9957,0;-8.5723,-7.1267,0;1.7146,-4.8232,0;-8.9076,-1.1887,0;2.969,-4.017,0;-10.1619,-1.995,0;.8978,-4.4578,0;-8.0907,-1.5541,0;2.5917,-2.5743,0;-9.7846,-3.4376,0;-7.7515,-5.9625,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.4297,-1.9001,0;-6.6352,-2.8787,0;-.433,1.25,0;.433,1.25,0;-11.2181,-7.4337,0;-12.0209,-7.1088,0;-6.6891,-7.4721,0;3.3287,-5.9161,0;-10.5216,-.0959,0;-11.7003,-3.1906,0;-6.5073,-4.5092,0;-8.3446,-4.666,0;

Duplicates DB02319_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02319_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02319_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02319_p7.sdf

Formula	C₂₁H₂₉N₇O₁₉P₃
MW	776.42
InChIKey	LRAVAOPKUBJONV-WDUYBSPGNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	83
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	26
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-9.29
logP	-2.9702
PSA	435.24
MR	159.916
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-878.3783
PM7_Total_Energy_ev	-10417.70101
PM7_Electronic_Energy_ev	-117915.26394
PM7_Dipole_Debye	12.92307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.829
PM7_LUMO_Energy_ev	5.253
PM7_COSMO_Area_square_ang	513.49
PM7_COSMO_Volue_cubic_ang	742.42
PM7_Electron_Affinity_ev	-5.253
PM7_Ionization_Energy_ev	0.829
PM7_Energy_Gap_ev	6.082
PM7_Global_Hardness_ev	3.041
PM7_Global_Softness_ev	0.3288391976323578
PM7_Chemical_Potential_ev	2.212
PM7_Electronigativity_ev	-2.212
PM7_Back_Donation_Energy_ev	-0.76025
PM7_Electrophilicity_ev	0.8044958895100296
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-[(1~{R},2~{S},3~{S})-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)[NH+]5C=C(CC(C5O)O)C(=O)N)O)O)O)OP(=O)([O-])[O-]
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1[NH+]1C=C(C[C@@H]([C@@H]1O)O)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
InChI	1/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/p-3/fC21H29N7O19P3/h27H,22-23H2/q-3
InChI_3D	1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/p+1/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1
AuxInfo	1/1/N:9,6,21,20,1,2,7,10,16,15,3,12,11,14,13,5,8,4,19,18,17,27,28,23,22,24,26,25,35,37,36,38,29,39,30,40,41,32,43,31,42,46,45,34,33,44,47,48,50,49/E:(35,36,37)(38,39)(40,41)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOOOOOOO-O-O-O-OOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;s7;s9;;;s11;s12;s11;s12;s13;s14;s10;s15;s16;d1s4;s1d5;d2s3;s2s4s17;s6s18s19;s5;s8;d8;;;;s15s17;s16s18;s10;s11;s12;s14;s19;;;;;s13;s20;s21;;d30s40s41s44;d31s42s45s47;d32s43s46s47;s1;s2;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s27;s27;s28;s28;s35;s36;s37;s38;s39;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-9.7818,-5.0427,0;-10.1602,-5.9739,0;-11.1506,-6.1126,0;-9.5439,-6.7614,0;-8.5529,-6.6271,0;1.965,-4.3904,0;-9.1579,-1.6215,0;2.6343,-3.6455,0;-9.8273,-2.3665,0;1.0521,-3.9822,0;-8.2451,-2.0297,0;2.1348,-2.7774,0;-9.3277,-3.2346,0;-8.1745,-5.6959,0;-.6605,-3.6225,0;-6.5324,-2.3894,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-8.787,-4.8989,0;0,1,0;-11.5257,-7.0395,0;-11.7658,-5.3242,0;5.6695,-1.4431,0;-2.4123,-2.2328,0;-4.7806,-3.7791,0;1.1523,-2.9869,0;-8.3452,-3.0251,0;-6.8422,-6.9961,0;3.3809,-5.4188,0;-10.5738,-.5931,0;-11.2437,-3.3943,0;-6.9958,-4.4024,0;5.4474,-2.8397,0;4.2728,-1.221,0;-2.8233,-4.1901,0;-4.3696,-1.8218,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-5.5538,-2.5949,0;-3.5965,-3.006,0;4.8601,-2.0304,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-10.09,-4.649,0;-9.3908,-7.2374,0;-9.9856,-6.9957,0;-8.5723,-7.1267,0;1.7146,-4.8232,0;-8.9076,-1.1887,0;2.969,-4.017,0;-10.1619,-1.995,0;.8978,-4.4578,0;-8.0907,-1.5541,0;2.5917,-2.5743,0;-9.7846,-3.4376,0;-7.7515,-5.9625,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.4297,-1.9001,0;-6.6352,-2.8787,0;-.433,1.25,0;.433,1.25,0;-11.2181,-7.4337,0;-12.0209,-7.1088,0;-6.6891,-7.4721,0;3.3287,-5.9161,0;-10.5216,-.0959,0;-11.7003,-3.1906,0;-6.5073,-4.5092,0;-8.3446,-4.666,0;
Duplicates	DB02319_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02319_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02319_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02319_p7.sdf