CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00718 (798)

Formula C₂₀H₃₂N₅O₈P

MW 501.48

InChIKey WOZSCQDILHKSGG-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 4

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 2.98

logP 3.2837

PSA 176.79

MR 122.256

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.58824

PM7_Total_Energy_ev -6359.0716

PM7_Electronic_Energy_ev -59050.27937

PM7_Dipole_Debye 6.05148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 463.36

PM7_COSMO_Volue_cubic_ang 595.81

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.584758334311539

OPENEYE_Name [2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

SMILES c1nc2c(c(n1)N)ncn2CCOCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)OCOP(=O)(OCOC(=O)C(C)(C)C)COCCn1cnc2c1ncnc2N

InChI 1/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,1,2,16,17,18,3,5,4,6,7,19,20,25,22,21,23,24,26,27,28,31,29,30,32,33,34/E:(1,2,3,4,5,6)(11,12)(17,18)(19,20)(26,27)(30,31)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;;;;;s14;;;;s6s8s9s10;s7s11s12s13;d1s4;s1d5;d2s3;s2s4s14;s5;d6;d7;;s6s16;s7s17;s15s18;s16;s17;s18d28s32s33;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.2257,-6.8394,0;5.2757,-9.6428,0;-1.4857,-6.1973,0;-.8678,-8.0994,0;-2.1278,-7.4573,0;6.688,-9.5689,0;5.2018,-8.2306,0;6.614,-8.1566,0;2.1348,-2.7774,0;2.4437,-3.7284,0;1.4685,-7.1996,0;3.9886,-8.4838,0;3.0617,-5.6306,0;-1.1767,-7.1484,0;5.9449,-8.8997,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.0177,-5.8613,0;5.5847,-10.5939,0;4.3217,-6.2727,0;.5174,-7.5086,0;4.2976,-9.4349,0;2.7527,-4.6795,0;2.4196,-6.8906,0;3.6796,-7.5327,0;3.3707,-6.5817,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.0102,-6.0428,0;-1.9613,-6.3518,0;-1.6402,-5.7218,0;-1.3433,-8.2539,0;-.3922,-7.945,0;-.7133,-8.575,0;-2.2823,-6.9818,0;-1.9733,-7.9329,0;-2.6034,-7.6118,0;6.3534,-9.9404,0;7.0226,-9.1973,0;7.0595,-9.9035,0;5.5363,-7.859,0;4.8672,-8.6021,0;4.8302,-7.896,0;6.9856,-8.4912,0;6.2425,-7.822,0;6.9486,-7.7851,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.314,-6.7241,0;1.623,-7.6751,0;3.5131,-8.6383,0;4.4641,-8.3293,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB00718

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00718.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00718.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00718.sdf

Formula	C₂₀H₃₂N₅O₈P
MW	501.48
InChIKey	WOZSCQDILHKSGG-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	4
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	2.98
logP	3.2837
PSA	176.79
MR	122.256
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.58824
PM7_Total_Energy_ev	-6359.0716
PM7_Electronic_Energy_ev	-59050.27937
PM7_Dipole_Debye	6.05148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	463.36
PM7_COSMO_Volue_cubic_ang	595.81
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.584758334311539
OPENEYE_Name	[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILES	c1nc2c(c(n1)N)ncn2CCOCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)OCOP(=O)(OCOC(=O)C(C)(C)C)COCCn1cnc2c1ncnc2N
InChI	1/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,1,2,16,17,18,3,5,4,6,7,19,20,25,22,21,23,24,26,27,28,31,29,30,32,33,34/E:(1,2,3,4,5,6)(11,12)(17,18)(19,20)(26,27)(30,31)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;;;;;s14;;;;s6s8s9s10;s7s11s12s13;d1s4;s1d5;d2s3;s2s4s14;s5;d6;d7;;s6s16;s7s17;s15s18;s16;s17;s18d28s32s33;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.2257,-6.8394,0;5.2757,-9.6428,0;-1.4857,-6.1973,0;-.8678,-8.0994,0;-2.1278,-7.4573,0;6.688,-9.5689,0;5.2018,-8.2306,0;6.614,-8.1566,0;2.1348,-2.7774,0;2.4437,-3.7284,0;1.4685,-7.1996,0;3.9886,-8.4838,0;3.0617,-5.6306,0;-1.1767,-7.1484,0;5.9449,-8.8997,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.0177,-5.8613,0;5.5847,-10.5939,0;4.3217,-6.2727,0;.5174,-7.5086,0;4.2976,-9.4349,0;2.7527,-4.6795,0;2.4196,-6.8906,0;3.6796,-7.5327,0;3.3707,-6.5817,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.0102,-6.0428,0;-1.9613,-6.3518,0;-1.6402,-5.7218,0;-1.3433,-8.2539,0;-.3922,-7.945,0;-.7133,-8.575,0;-2.2823,-6.9818,0;-1.9733,-7.9329,0;-2.6034,-7.6118,0;6.3534,-9.9404,0;7.0226,-9.1973,0;7.0595,-9.9035,0;5.5363,-7.859,0;4.8672,-8.6021,0;4.8302,-7.896,0;6.9856,-8.4912,0;6.2425,-7.822,0;6.9486,-7.7851,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.314,-6.7241,0;1.623,-7.6751,0;3.5131,-8.6383,0;4.4641,-8.3293,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB00718
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00718.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00718.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00718.sdf