CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01649_t0 (1890)

Formula C₂₁H₃₀N₁₀O₁₇P₃

MW 787.45

InChIKey QQOHNVHGNZYSBP-LGSXZLCHNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -3.43

logP -1.8831

PSA 428.88

MR 163.416

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.63392

PM7_Total_Energy_ev -10393.47972

PM7_Electronic_Energy_ev -121046.04317

PM7_Dipole_Debye 9.81779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.533

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 511.86

PM7_COSMO_Volue_cubic_ang 783.31

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 11.533

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -7.7975

PM7_Electronigativity_ev 7.7975

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 8.13826880605006

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-7-methyl-6-oxo-3~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen 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(c6c5[nH]c(nc6=O)N)C)O)O)O)O

Canonical_SMILES Nc1nc(=O)c2c([nH]1)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+1/fC21H30N10O17P3/h27,37,39,41H,22-23H2/q+1

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:19,20,21,1,2,3,15,16,4,5,11,12,13,14,7,6,8,9,17,18,10,30,31,23,22,24,29,25,27,26,28,38,39,40,41,32,42,33,43,34,44,35,45,46,36,37,47,48,49,50,51/CRV:31+1,38-1/rA:81cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s4;d5;s5;;;;s11;s12;s11;s12;s13;s14;;s15;s16;d1s6;s1d7;d2s4;s9d10;s2s6s17;s3s5s19;d3s8s18;s8s10;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;s29;s30;s30;s31;s31;s38;s39;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;11.0728,7.421,0;.868,-.5079,0;9.865,8.515,0;.868,-1.515,0;;9.4527,7.5962,0;9.2811,9.3338,0;7.8694,8.3081,0;3.2201,-3.9826,0;9.2762,4.5237,0;2.2408,-3.7733,0;10.1919,4.9293,0;3.7188,-3.1159,0;8.6105,5.2698,0;2.1348,-2.7774,0;10.0916,5.9258,0;11.5376,9.1477,0;4.8931,-1.8184,0;7.4363,3.9723,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;8.2812,9.2258,0;1.8258,-1.8263,0;10.8662,8.4066,0;10.1991,6.92,0;8.4575,7.4985,0;0,1,0;6.8747,8.2052,0;9.6905,10.2461,0;6.9765,-1.0065,0;6.8357,1.8184,0;4.0812,.2651,0;3.0528,-2.3694,0;9.1094,6.137,0;2.679,-5.6469,0;10.147,3.0057,0;.4908,-3.7742,0;11.905,5.2871,0;6.9061,.406,0;5.3528,3.1604,0;4.0108,1.6775,0;5.5641,-1.0769,0;6.7652,3.2309,0;5.4937,.3355,0;5.4232,1.748,0;6.2351,-.3355,0;6.0942,2.4894,0;4.7522,1.0065,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;11.529,7.2163,0;3.677,-4.1857,0;8.8706,4.2313,0;2.1883,-4.2706,0;10.3451,4.4533,0;4.1232,-3.41,0;8.2062,5.5639,0;1.6458,-2.8816,0;10.5916,5.924,0;11.167,9.4834,0;11.9081,8.8121,0;11.8732,9.5183,0;5.2638,-2.1539,0;4.5223,-1.4829,0;7.807,3.6368,0;7.0655,4.3078,0;8.2525,7.0424,0;-.433,1.25,0;.433,1.25,0;6.6706,7.7487,0;6.5815,8.6101,0;3.0134,-6.0185,0;9.8957,2.5734,0;.241,-4.2073,0;12.2382,4.9143,0;7.3949,.3008,0;4.8769,3.0071,0;3.5348,1.5242,0;

Duplicates DB01649_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t0.sdf

Formula	C₂₁H₃₀N₁₀O₁₇P₃
MW	787.45
InChIKey	QQOHNVHGNZYSBP-LGSXZLCHNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-3.43
logP	-1.8831
PSA	428.88
MR	163.416
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.63392
PM7_Total_Energy_ev	-10393.47972
PM7_Electronic_Energy_ev	-121046.04317
PM7_Dipole_Debye	9.81779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.533
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	511.86
PM7_COSMO_Volue_cubic_ang	783.31
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	11.533
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-7.7975
PM7_Electronigativity_ev	7.7975
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	8.13826880605006
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-7-methyl-6-oxo-3~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen 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(c6c5[nH]c(nc6=O)N)C)O)O)O)O
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)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+1/fC21H30N10O17P3/h27,37,39,41H,22-23H2/q+1
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:19,20,21,1,2,3,15,16,4,5,11,12,13,14,7,6,8,9,17,18,10,30,31,23,22,24,29,25,27,26,28,38,39,40,41,32,42,33,43,34,44,35,45,46,36,37,47,48,49,50,51/CRV:31+1,38-1/rA:81cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s4;d5;s5;;;;s11;s12;s11;s12;s13;s14;;s15;s16;d1s6;s1d7;d2s4;s9d10;s2s6s17;s3s5s19;d3s8s18;s8s10;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;s29;s30;s30;s31;s31;s38;s39;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;11.0728,7.421,0;.868,-.5079,0;9.865,8.515,0;.868,-1.515,0;;9.4527,7.5962,0;9.2811,9.3338,0;7.8694,8.3081,0;3.2201,-3.9826,0;9.2762,4.5237,0;2.2408,-3.7733,0;10.1919,4.9293,0;3.7188,-3.1159,0;8.6105,5.2698,0;2.1348,-2.7774,0;10.0916,5.9258,0;11.5376,9.1477,0;4.8931,-1.8184,0;7.4363,3.9723,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;8.2812,9.2258,0;1.8258,-1.8263,0;10.8662,8.4066,0;10.1991,6.92,0;8.4575,7.4985,0;0,1,0;6.8747,8.2052,0;9.6905,10.2461,0;6.9765,-1.0065,0;6.8357,1.8184,0;4.0812,.2651,0;3.0528,-2.3694,0;9.1094,6.137,0;2.679,-5.6469,0;10.147,3.0057,0;.4908,-3.7742,0;11.905,5.2871,0;6.9061,.406,0;5.3528,3.1604,0;4.0108,1.6775,0;5.5641,-1.0769,0;6.7652,3.2309,0;5.4937,.3355,0;5.4232,1.748,0;6.2351,-.3355,0;6.0942,2.4894,0;4.7522,1.0065,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;11.529,7.2163,0;3.677,-4.1857,0;8.8706,4.2313,0;2.1883,-4.2706,0;10.3451,4.4533,0;4.1232,-3.41,0;8.2062,5.5639,0;1.6458,-2.8816,0;10.5916,5.924,0;11.167,9.4834,0;11.9081,8.8121,0;11.8732,9.5183,0;5.2638,-2.1539,0;4.5223,-1.4829,0;7.807,3.6368,0;7.0655,4.3078,0;8.2525,7.0424,0;-.433,1.25,0;.433,1.25,0;6.6706,7.7487,0;6.5815,8.6101,0;3.0134,-6.0185,0;9.8957,2.5734,0;.241,-4.2073,0;12.2382,4.9143,0;7.3949,.3008,0;4.8769,3.0071,0;3.5348,1.5242,0;
Duplicates	DB01649_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01649_t0.sdf