CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05020 (5318)

Formula C₂₂H₃₄N₅O₈P

MW 527.51

InChIKey JLKJXDOWBVVABZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.6

logP 3.8163

PSA 176.79

MR 129.794

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.80415

PM7_Total_Energy_ev -6631.21439

PM7_Electronic_Energy_ev -68035.29046

PM7_Dipole_Debye 7.94723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 438.66

PM7_COSMO_Volue_cubic_ang 641

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 3.1248231414868104

OPENEYE_Name [[1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

SMILES c1c2c(nc(n1)N)n(cn2)CC3(CC3)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C

Canonical_SMILES Nc1ncc2c(n1)n(cn2)CC1(CC1)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C

InChI 1/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)/f/h23H2

InChI_3D 1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)

AuxInfo 1/1/N:11,12,13,14,15,16,8,9,1,17,2,18,19,20,3,4,6,7,5,21,22,10,27,23,24,25,26,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8)(12,13)(17,18)(20,21)(28,29)(31,32)(34,35)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;;;s8;s8s9;;;;;;;s10;;;;s6s11s12s13;s7s14s15s16;s1d5;d2s3;d4s5;s2s4s17;s5;d6;d7;;s6s18;s7s19;s10s20;s18;s19;s20d30s34s35;s1;s2;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;8.7613,-1.9711,0;6.757,-6.6597,0;1.5594,-4.1994,0;2.4073,-4.7297,0;2.4437,-3.7284,0;9.8901,-2.8231,0;9.6133,-.8423,0;10.7421,-1.6943,0;5.905,-7.7885,0;7.8858,-7.5116,0;7.0338,-8.6404,0;2.1348,-2.7774,0;7.3956,-3.0364,0;5.6917,-5.294,0;4.4245,-3.4516,0;9.7517,-1.8327,0;6.8954,-7.65,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;8.1463,-1.1826,0;7.5455,-6.0446,0;5.2765,-2.3228,0;8.386,-2.898,0;5.8301,-6.2843,0;3.4341,-3.59,0;6.4052,-3.1748,0;5.5533,-4.3036,0;5.4149,-3.3132,0;0,.5,0;2.9178,-1.0115,0;1.2249,-4.571,0;1.2515,-3.8055,0;2.8962,-4.8342,0;2.2196,-5.1931,0;9.3949,-2.8923,0;10.3853,-2.7539,0;9.9593,-3.3183,0;10.1085,-.7731,0;9.1181,-.9115,0;9.5441,-.3471,0;10.8113,-2.1895,0;10.6729,-1.1991,0;11.2373,-1.6251,0;5.8358,-7.2933,0;5.4098,-7.8577,0;5.9742,-8.2836,0;7.955,-8.0068,0;7.8166,-7.0164,0;8.381,-7.4424,0;6.5386,-8.7096,0;7.529,-8.5712,0;7.103,-9.1356,0;1.6592,-2.9319,0;2.6103,-2.6229,0;7.4648,-3.5316,0;7.3264,-2.5412,0;5.1965,-5.3632,0;6.1869,-5.2248,0;4.3553,-2.9564,0;4.4937,-3.9468,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB05020

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05020.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05020.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05020.sdf

Formula	C₂₂H₃₄N₅O₈P
MW	527.51
InChIKey	JLKJXDOWBVVABZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.6
logP	3.8163
PSA	176.79
MR	129.794
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.80415
PM7_Total_Energy_ev	-6631.21439
PM7_Electronic_Energy_ev	-68035.29046
PM7_Dipole_Debye	7.94723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	438.66
PM7_COSMO_Volue_cubic_ang	641
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	3.1248231414868104
OPENEYE_Name	[[1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILES	c1c2c(nc(n1)N)n(cn2)CC3(CC3)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
Canonical_SMILES	Nc1ncc2c(n1)n(cn2)CC1(CC1)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChI	1/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)/f/h23H2
InChI_3D	1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)
AuxInfo	1/1/N:11,12,13,14,15,16,8,9,1,17,2,18,19,20,3,4,6,7,5,21,22,10,27,23,24,25,26,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8)(12,13)(17,18)(20,21)(28,29)(31,32)(34,35)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;;;s8;s8s9;;;;;;;s10;;;;s6s11s12s13;s7s14s15s16;s1d5;d2s3;d4s5;s2s4s17;s5;d6;d7;;s6s18;s7s19;s10s20;s18;s19;s20d30s34s35;s1;s2;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;8.7613,-1.9711,0;6.757,-6.6597,0;1.5594,-4.1994,0;2.4073,-4.7297,0;2.4437,-3.7284,0;9.8901,-2.8231,0;9.6133,-.8423,0;10.7421,-1.6943,0;5.905,-7.7885,0;7.8858,-7.5116,0;7.0338,-8.6404,0;2.1348,-2.7774,0;7.3956,-3.0364,0;5.6917,-5.294,0;4.4245,-3.4516,0;9.7517,-1.8327,0;6.8954,-7.65,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;8.1463,-1.1826,0;7.5455,-6.0446,0;5.2765,-2.3228,0;8.386,-2.898,0;5.8301,-6.2843,0;3.4341,-3.59,0;6.4052,-3.1748,0;5.5533,-4.3036,0;5.4149,-3.3132,0;0,.5,0;2.9178,-1.0115,0;1.2249,-4.571,0;1.2515,-3.8055,0;2.8962,-4.8342,0;2.2196,-5.1931,0;9.3949,-2.8923,0;10.3853,-2.7539,0;9.9593,-3.3183,0;10.1085,-.7731,0;9.1181,-.9115,0;9.5441,-.3471,0;10.8113,-2.1895,0;10.6729,-1.1991,0;11.2373,-1.6251,0;5.8358,-7.2933,0;5.4098,-7.8577,0;5.9742,-8.2836,0;7.955,-8.0068,0;7.8166,-7.0164,0;8.381,-7.4424,0;6.5386,-8.7096,0;7.529,-8.5712,0;7.103,-9.1356,0;1.6592,-2.9319,0;2.6103,-2.6229,0;7.4648,-3.5316,0;7.3264,-2.5412,0;5.1965,-5.3632,0;6.1869,-5.2248,0;4.3553,-2.9564,0;4.4937,-3.9468,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB05020
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05020.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05020.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05020.sdf