CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01649_t1 (1891)

Formula C₂₁H₂₇N₁₀O₁₇P₃

MW 784.42

InChIKey QQOHNVHGNZYSBP-AEEFMGLNNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 81

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 27

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -6.44

logP -1.8831

PSA 428.88

MR 163.416

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -748.50646

PM7_Total_Energy_ev -10358.66573

PM7_Electronic_Energy_ev -115620.57564

PM7_Dipole_Debye 38.63476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.027

PM7_LUMO_Energy_ev 2.625

PM7_COSMO_Area_square_ang 535.36

PM7_COSMO_Volue_cubic_ang 754.97

PM7_Electron_Affinity_ev -2.625

PM7_Ionization_Energy_ev 2.027

PM7_Energy_Gap_ev 4.652

PM7_Global_Hardness_ev 2.326

PM7_Global_Softness_ev 0.4299226139294927

PM7_Chemical_Potential_ev 0.299

PM7_Electronigativity_ev -0.299

PM7_Back_Donation_Energy_ev -0.5815

PM7_Electrophilicity_ev 0.019217755803955287

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-7-methyl-6-oxo-1~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)[n+]5cn(c6c5nc([nH]c6=O)N)C)O)O)O)O

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(cn2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O

InChI 1/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p-2/fC21H27N10O17P3/h28H,22-23H2/q-2

InChI_3D 1S/C21H30N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H2,22,24,25)(H3,23,27,28,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

AuxInfo 1/2/N:19,20,21,1,2,3,15,16,4,5,11,12,13,14,7,6,8,9,17,18,10,30,31,23,22,24,29,25,27,26,28,38,39,40,41,32,33,42,34,43,35,44,45,46,36,37,47,48,49,50,51/E:(37,38)(39,40)(41,42)/F:m/E:m/CRV:31+1,42-1/rA:78cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOOOO-O-O-OOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s4;d5;s5;;;;s11;s12;s11;s12;s13;s14;;s15;s16;d1s6;s1d7;d2s4;s9s10;s2s6s17;s3s5s19;d3s8s18;s8d10;s7;s10;d9;;;;s15s17;s16s18;s11;s12;s13;s14;;;;s20;s21;;;d33s42s45s47;d34s43s46s48;d35s44s47s48;s1;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;s30;s30;s31;s31;s38;s39;s40;s41;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;-3.1357,-18.1274,0;.868,-.5079,0;-4.6859,-17.6252,0;.868,-1.515,0;;-4.0946,-16.81,0;-5.6867,-17.5267,0;-5.5007,-15.7918,0;1.965,-4.3904,0;-1.5184,-15.1264,0;2.6343,-3.6455,0;-1.4139,-16.1224,0;1.0521,-3.9822,0;-2.497,-14.9208,0;2.1348,-2.7774,0;-2.328,-16.5318,0;-4.4013,-19.3906,0;.512,-5.6468,0;-1.9569,-13.2563,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.0912,-16.606,0;1.8258,-1.8263,0;-4.0931,-18.4393,0;-3.1365,-17.1203,0;-4.5057,-15.8983,0;0,1,0;-5.9069,-14.878,0;-6.2739,-18.3362,0;.846,-7.8578,0;-2.2909,-11.0453,0;.2287,-9.7602,0;1.1523,-2.9869,0;-3.0004,-15.7854,0;3.3809,-5.4188,0;.2316,-15.1251,0;4.0507,-2.6177,0;-.8708,-17.786,0;-1.0564,-7.2405,0;-.3885,-11.6625,0;-1.6736,-9.1429,0;.2034,-6.598,0;-1.6483,-12.3051,0;-.4138,-8.5003,0;-1.0311,-10.4027,0;-.1052,-7.5492,0;-1.3397,-11.3539,0;-.7224,-9.4515,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.7309,-18.421,0;1.7146,-4.8232,0;-1.4669,-14.629,0;2.969,-4.017,0;-.9249,-16.0181,0;.5628,-3.8795,0;-2.9535,-14.7167,0;2.5917,-2.5743,0;-2.0773,-16.9644,0;-4.877,-19.2365,0;-3.9257,-19.5447,0;-4.5554,-19.8663,0;.0365,-5.4925,0;.9876,-5.8011,0;-1.4813,-13.4106,0;-2.4325,-13.102,0;-6.5883,-16.5527,0;-.433,1.25,0;.433,1.25,0;-5.6128,-14.4737,0;-6.4041,-14.8255,0;3.3287,-5.9161,0;.4813,-14.692,0;4.5074,-2.8213,0;-.3816,-17.8892,0;

Duplicates DB01649_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t1.sdf

Formula	C₂₁H₂₇N₁₀O₁₇P₃
MW	784.42
InChIKey	QQOHNVHGNZYSBP-AEEFMGLNNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	81
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	27
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-6.44
logP	-1.8831
PSA	428.88
MR	163.416
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-748.50646
PM7_Total_Energy_ev	-10358.66573
PM7_Electronic_Energy_ev	-115620.57564
PM7_Dipole_Debye	38.63476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.027
PM7_LUMO_Energy_ev	2.625
PM7_COSMO_Area_square_ang	535.36
PM7_COSMO_Volue_cubic_ang	754.97
PM7_Electron_Affinity_ev	-2.625
PM7_Ionization_Energy_ev	2.027
PM7_Energy_Gap_ev	4.652
PM7_Global_Hardness_ev	2.326
PM7_Global_Softness_ev	0.4299226139294927
PM7_Chemical_Potential_ev	0.299
PM7_Electronigativity_ev	-0.299
PM7_Back_Donation_Energy_ev	-0.5815
PM7_Electrophilicity_ev	0.019217755803955287
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-7-methyl-6-oxo-1~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)[n+]5cn(c6c5nc([nH]c6=O)N)C)O)O)O)O
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(cn2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O
InChI	1/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p-2/fC21H27N10O17P3/h28H,22-23H2/q-2
InChI_3D	1S/C21H30N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H2,22,24,25)(H3,23,27,28,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
AuxInfo	1/2/N:19,20,21,1,2,3,15,16,4,5,11,12,13,14,7,6,8,9,17,18,10,30,31,23,22,24,29,25,27,26,28,38,39,40,41,32,33,42,34,43,35,44,45,46,36,37,47,48,49,50,51/E:(37,38)(39,40)(41,42)/F:m/E:m/CRV:31+1,42-1/rA:78cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOOOO-O-O-OOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s4;d5;s5;;;;s11;s12;s11;s12;s13;s14;;s15;s16;d1s6;s1d7;d2s4;s9s10;s2s6s17;s3s5s19;d3s8s18;s8d10;s7;s10;d9;;;;s15s17;s16s18;s11;s12;s13;s14;;;;s20;s21;;;d33s42s45s47;d34s43s46s48;d35s44s47s48;s1;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;s30;s30;s31;s31;s38;s39;s40;s41;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;-3.1357,-18.1274,0;.868,-.5079,0;-4.6859,-17.6252,0;.868,-1.515,0;;-4.0946,-16.81,0;-5.6867,-17.5267,0;-5.5007,-15.7918,0;1.965,-4.3904,0;-1.5184,-15.1264,0;2.6343,-3.6455,0;-1.4139,-16.1224,0;1.0521,-3.9822,0;-2.497,-14.9208,0;2.1348,-2.7774,0;-2.328,-16.5318,0;-4.4013,-19.3906,0;.512,-5.6468,0;-1.9569,-13.2563,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.0912,-16.606,0;1.8258,-1.8263,0;-4.0931,-18.4393,0;-3.1365,-17.1203,0;-4.5057,-15.8983,0;0,1,0;-5.9069,-14.878,0;-6.2739,-18.3362,0;.846,-7.8578,0;-2.2909,-11.0453,0;.2287,-9.7602,0;1.1523,-2.9869,0;-3.0004,-15.7854,0;3.3809,-5.4188,0;.2316,-15.1251,0;4.0507,-2.6177,0;-.8708,-17.786,0;-1.0564,-7.2405,0;-.3885,-11.6625,0;-1.6736,-9.1429,0;.2034,-6.598,0;-1.6483,-12.3051,0;-.4138,-8.5003,0;-1.0311,-10.4027,0;-.1052,-7.5492,0;-1.3397,-11.3539,0;-.7224,-9.4515,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.7309,-18.421,0;1.7146,-4.8232,0;-1.4669,-14.629,0;2.969,-4.017,0;-.9249,-16.0181,0;.5628,-3.8795,0;-2.9535,-14.7167,0;2.5917,-2.5743,0;-2.0773,-16.9644,0;-4.877,-19.2365,0;-3.9257,-19.5447,0;-4.5554,-19.8663,0;.0365,-5.4925,0;.9876,-5.8011,0;-1.4813,-13.4106,0;-2.4325,-13.102,0;-6.5883,-16.5527,0;-.433,1.25,0;.433,1.25,0;-5.6128,-14.4737,0;-6.4041,-14.8255,0;3.3287,-5.9161,0;.4813,-14.692,0;4.5074,-2.8213,0;-.3816,-17.8892,0;
Duplicates	DB01649_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t1.sdf