CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15651_p7 (12567)

Formula C₃₃H₅₉N₆O₅

MW 619.87

InChIKey ACBSZTQIFTYFGH-LPVDTJQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 104

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.48

logP 5.9037

PSA 169.83

MR 180.139

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.44696

PM7_Total_Energy_ev -7439.78482

PM7_Electronic_Energy_ev -85919.23418

PM7_Dipole_Debye 22.5222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.038

PM7_LUMO_Energy_ev -3.411

PM7_COSMO_Area_square_ang 626.64

PM7_COSMO_Volue_cubic_ang 838.11

PM7_Electron_Affinity_ev 3.411

PM7_Ionization_Energy_ev 11.038

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -7.2245

PM7_Electronigativity_ev 7.2245

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 6.843241149862331

OPENEYE_Name [(1~{S})-1-[(3~{R})-3-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-4-octadecanoyloxy-butoxy]carbonyl-2-methyl-propyl]ammonium

SMILES c1nc2c(n1CC(CCOC(=O)C(C(C)C)[NH3+])COC(=O)CCCCCCCCCCCCCCCCC)nc([nH]c2=O)N

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)[NH3+]

InChI 1/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/p+1/fC33H59N6O5/h34,38H,35H2/q+1

InChI_3D 1S/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/p+1/t26-,28+/m1/s1

AuxInfo 1/1/N:8,9,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,27,29,28,30,1,32,33,6,31,2,3,4,7,5,39,38,34,35,37,36,41,40,42,44,43/E:(2,3)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s6;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;;;s27;;s7;s9s10s31;s27s28s30;d1s2;s3d5;s1s3s28;s4s5;s5;s31;d4;d6;d7;s6s30;s7s29;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s37;s38;s38;s39;s39;s39;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.3925,-6.3737,0;6.0401,-3.4707,0;7.645,-22.5419,0;7.6332,-1.9017,0;6.3732,-1.2596,0;2.7015,-7.3248,0;7.3361,-21.5908,0;3.0105,-8.2758,0;7.0271,-20.6398,0;3.3194,-9.2269,0;6.7181,-19.6887,0;3.6284,-10.178,0;6.4091,-18.7376,0;3.9374,-11.1291,0;6.1002,-17.7866,0;4.2463,-12.0801,0;5.7912,-16.8355,0;4.5553,-13.0312,0;5.4822,-15.8844,0;4.8643,-13.9823,0;5.1733,-14.9333,0;3.3948,-3.4195,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.7527,-4.6795,0;6.9911,-3.1617,0;6.6822,-2.2107,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;7.3001,-4.1128,0;0,1,0;1.4144,-6.1657,0;5.8321,-4.4488,0;3.0617,-5.6306,0;5.297,-2.8015,0;2.9178,-1.0115,0;7.1695,-22.6964,0;8.1206,-22.3874,0;7.7995,-23.0174,0;7.7877,-2.3772,0;7.4788,-1.4261,0;8.1088,-1.7472,0;6.8487,-1.1051,0;5.8977,-1.4141,0;6.2187,-.784,0;2.226,-7.4793,0;3.177,-7.1703,0;7.8116,-21.4364,0;6.8605,-21.7453,0;2.5349,-8.4303,0;3.486,-8.1214,0;7.5026,-20.4853,0;6.5515,-20.7943,0;2.8439,-9.3814,0;3.795,-9.0724,0;7.1936,-19.5342,0;6.2426,-19.8432,0;3.1529,-10.3325,0;4.1039,-10.0235,0;6.8847,-18.5831,0;5.9336,-18.8921,0;3.4618,-11.2835,0;4.4129,-10.9746,0;6.5757,-17.6321,0;5.6246,-17.941,0;3.7708,-12.2346,0;4.7219,-11.9256,0;6.2667,-16.681,0;5.3157,-16.99,0;4.0798,-13.1857,0;5.0308,-12.8767,0;5.9578,-15.7299,0;5.0067,-16.0389,0;4.3887,-14.1368,0;5.3398,-13.8278,0;5.6488,-14.7789,0;4.6977,-15.0878,0;3.2403,-2.9439,0;3.5493,-3.895,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.5004,-3.586,0;4.1914,-2.635,0;2.2772,-4.834,0;3.2282,-4.525,0;7.4667,-3.0072,0;6.2066,-2.3651,0;1.9682,-3.8829,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;7.7756,-3.9583,0;6.8246,-4.2673,0;7.4546,-4.5883,0;

Duplicates DB15651_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p7.sdf

Formula	C₃₃H₅₉N₆O₅
MW	619.87
InChIKey	ACBSZTQIFTYFGH-LPVDTJQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	104
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.48
logP	5.9037
PSA	169.83
MR	180.139
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.44696
PM7_Total_Energy_ev	-7439.78482
PM7_Electronic_Energy_ev	-85919.23418
PM7_Dipole_Debye	22.5222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.038
PM7_LUMO_Energy_ev	-3.411
PM7_COSMO_Area_square_ang	626.64
PM7_COSMO_Volue_cubic_ang	838.11
PM7_Electron_Affinity_ev	3.411
PM7_Ionization_Energy_ev	11.038
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-7.2245
PM7_Electronigativity_ev	7.2245
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	6.843241149862331
OPENEYE_Name	[(1~{S})-1-[(3~{R})-3-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-4-octadecanoyloxy-butoxy]carbonyl-2-methyl-propyl]ammonium
SMILES	c1nc2c(n1CC(CCOC(=O)C(C(C)C)[NH3+])COC(=O)CCCCCCCCCCCCCCCCC)nc([nH]c2=O)N
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)[NH3+]
InChI	1/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/p+1/fC33H59N6O5/h34,38H,35H2/q+1
InChI_3D	1S/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/p+1/t26-,28+/m1/s1
AuxInfo	1/1/N:8,9,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,27,29,28,30,1,32,33,6,31,2,3,4,7,5,39,38,34,35,37,36,41,40,42,44,43/E:(2,3)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s6;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;;;s27;;s7;s9s10s31;s27s28s30;d1s2;s3d5;s1s3s28;s4s5;s5;s31;d4;d6;d7;s6s30;s7s29;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s37;s38;s38;s39;s39;s39;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.3925,-6.3737,0;6.0401,-3.4707,0;7.645,-22.5419,0;7.6332,-1.9017,0;6.3732,-1.2596,0;2.7015,-7.3248,0;7.3361,-21.5908,0;3.0105,-8.2758,0;7.0271,-20.6398,0;3.3194,-9.2269,0;6.7181,-19.6887,0;3.6284,-10.178,0;6.4091,-18.7376,0;3.9374,-11.1291,0;6.1002,-17.7866,0;4.2463,-12.0801,0;5.7912,-16.8355,0;4.5553,-13.0312,0;5.4822,-15.8844,0;4.8643,-13.9823,0;5.1733,-14.9333,0;3.3948,-3.4195,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.7527,-4.6795,0;6.9911,-3.1617,0;6.6822,-2.2107,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;7.3001,-4.1128,0;0,1,0;1.4144,-6.1657,0;5.8321,-4.4488,0;3.0617,-5.6306,0;5.297,-2.8015,0;2.9178,-1.0115,0;7.1695,-22.6964,0;8.1206,-22.3874,0;7.7995,-23.0174,0;7.7877,-2.3772,0;7.4788,-1.4261,0;8.1088,-1.7472,0;6.8487,-1.1051,0;5.8977,-1.4141,0;6.2187,-.784,0;2.226,-7.4793,0;3.177,-7.1703,0;7.8116,-21.4364,0;6.8605,-21.7453,0;2.5349,-8.4303,0;3.486,-8.1214,0;7.5026,-20.4853,0;6.5515,-20.7943,0;2.8439,-9.3814,0;3.795,-9.0724,0;7.1936,-19.5342,0;6.2426,-19.8432,0;3.1529,-10.3325,0;4.1039,-10.0235,0;6.8847,-18.5831,0;5.9336,-18.8921,0;3.4618,-11.2835,0;4.4129,-10.9746,0;6.5757,-17.6321,0;5.6246,-17.941,0;3.7708,-12.2346,0;4.7219,-11.9256,0;6.2667,-16.681,0;5.3157,-16.99,0;4.0798,-13.1857,0;5.0308,-12.8767,0;5.9578,-15.7299,0;5.0067,-16.0389,0;4.3887,-14.1368,0;5.3398,-13.8278,0;5.6488,-14.7789,0;4.6977,-15.0878,0;3.2403,-2.9439,0;3.5493,-3.895,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.5004,-3.586,0;4.1914,-2.635,0;2.2772,-4.834,0;3.2282,-4.525,0;7.4667,-3.0072,0;6.2066,-2.3651,0;1.9682,-3.8829,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;7.7756,-3.9583,0;6.8246,-4.2673,0;7.4546,-4.5883,0;
Duplicates	DB15651_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p7.sdf