CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15651_p0 (12566)

Formula C₃₃H₅₈N₆O₅

MW 618.86

InChIKey ACBSZTQIFTYFGH-CUOCKXIQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 103

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.48

logP 7.3208

PSA 168.21

MR 178.882

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.93558

PM7_Total_Energy_ev -7432.39456

PM7_Electronic_Energy_ev -86980.40519

PM7_Dipole_Debye 8.19715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 607.46

PM7_COSMO_Volue_cubic_ang 861.13

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.4269481643962134

OPENEYE_Name [(2~{R})-4-[(2~{S})-2-amino-3-methyl-butanoyl]oxy-2-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]butyl] octadecanoate

SMILES c1nc2c(n1CC(CCOC(=O)C(C(C)C)N)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)N

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)/f/h38H,35H2

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)/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.3336,-5.3245,0;4.3488,-6.7896,0;-15.8346,-10.577,0;4.944,-4.6342,0;6.3563,-4.5603,0;-.6174,-5.6335,0;-14.8835,-10.2681,0;-1.5685,-5.9425,0;-13.9324,-9.9591,0;-2.5196,-6.2514,0;-12.9814,-9.6501,0;-3.4706,-6.5604,0;-12.0303,-9.3411,0;-4.4217,-6.8694,0;-11.0792,-9.0322,0;-5.3728,-7.1783,0;-10.1281,-8.7232,0;-6.3239,-7.4873,0;-9.1771,-8.4142,0;-7.2749,-7.7963,0;-8.226,-8.1053,0;2.7527,-4.6795,0;2.1348,-2.7774,0;3.0617,-5.6306,0;1.4927,-4.0374,0;5.018,-6.0465,0;5.6871,-5.3034,0;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;5.7611,-6.7157,0;0,1,0;1.0768,-5.9937,0;4.6578,-7.7407,0;.5416,-4.3464,0;3.3707,-6.5817,0;2.9178,-1.0115,0;-15.6801,-11.0526,0;-15.9891,-10.1015,0;-16.3101,-10.7315,0;4.6094,-5.0058,0;5.2786,-4.2627,0;4.5725,-4.2996,0;5.9847,-4.2257,0;6.7278,-4.8949,0;6.6909,-4.1887,0;-.4629,-6.109,0;-.7719,-5.158,0;-15.038,-9.7925,0;-14.729,-10.7436,0;-1.414,-6.418,0;-1.723,-5.4669,0;-14.0869,-9.4835,0;-13.778,-10.4346,0;-2.3651,-6.727,0;-2.6741,-5.7759,0;-13.1358,-9.1746,0;-12.8269,-10.1256,0;-3.3162,-7.0359,0;-3.6251,-6.0849,0;-12.1848,-8.8656,0;-11.8758,-9.8167,0;-4.2672,-7.3449,0;-4.5762,-6.3938,0;-11.2337,-8.5566,0;-10.9247,-9.5077,0;-5.2183,-7.6539,0;-5.5273,-6.7028,0;-10.2826,-8.2477,0;-9.9737,-9.1987,0;-6.1694,-7.9629,0;-6.4783,-7.0118,0;-9.3316,-7.9387,0;-9.0226,-8.8898,0;-7.1204,-8.2718,0;-7.4294,-7.3208,0;-8.3805,-7.6297,0;-8.0715,-8.5808,0;2.2772,-4.834,0;3.2282,-4.525,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6472,-4.5129,0;1.3382,-3.5619,0;4.6464,-5.7119,0;6.0587,-5.638,0;2.9193,-3.574,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;5.6571,-7.2047,0;6.2366,-6.5612,0;

Duplicates DB15651_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p0.sdf

Formula	C₃₃H₅₈N₆O₅
MW	618.86
InChIKey	ACBSZTQIFTYFGH-CUOCKXIQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	103
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.48
logP	7.3208
PSA	168.21
MR	178.882
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.93558
PM7_Total_Energy_ev	-7432.39456
PM7_Electronic_Energy_ev	-86980.40519
PM7_Dipole_Debye	8.19715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	607.46
PM7_COSMO_Volue_cubic_ang	861.13
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.4269481643962134
OPENEYE_Name	[(2~{R})-4-[(2~{S})-2-amino-3-methyl-butanoyl]oxy-2-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]butyl] octadecanoate
SMILES	c1nc2c(n1CC(CCOC(=O)C(C(C)C)N)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)N
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)/f/h38H,35H2
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)/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.3336,-5.3245,0;4.3488,-6.7896,0;-15.8346,-10.577,0;4.944,-4.6342,0;6.3563,-4.5603,0;-.6174,-5.6335,0;-14.8835,-10.2681,0;-1.5685,-5.9425,0;-13.9324,-9.9591,0;-2.5196,-6.2514,0;-12.9814,-9.6501,0;-3.4706,-6.5604,0;-12.0303,-9.3411,0;-4.4217,-6.8694,0;-11.0792,-9.0322,0;-5.3728,-7.1783,0;-10.1281,-8.7232,0;-6.3239,-7.4873,0;-9.1771,-8.4142,0;-7.2749,-7.7963,0;-8.226,-8.1053,0;2.7527,-4.6795,0;2.1348,-2.7774,0;3.0617,-5.6306,0;1.4927,-4.0374,0;5.018,-6.0465,0;5.6871,-5.3034,0;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;5.7611,-6.7157,0;0,1,0;1.0768,-5.9937,0;4.6578,-7.7407,0;.5416,-4.3464,0;3.3707,-6.5817,0;2.9178,-1.0115,0;-15.6801,-11.0526,0;-15.9891,-10.1015,0;-16.3101,-10.7315,0;4.6094,-5.0058,0;5.2786,-4.2627,0;4.5725,-4.2996,0;5.9847,-4.2257,0;6.7278,-4.8949,0;6.6909,-4.1887,0;-.4629,-6.109,0;-.7719,-5.158,0;-15.038,-9.7925,0;-14.729,-10.7436,0;-1.414,-6.418,0;-1.723,-5.4669,0;-14.0869,-9.4835,0;-13.778,-10.4346,0;-2.3651,-6.727,0;-2.6741,-5.7759,0;-13.1358,-9.1746,0;-12.8269,-10.1256,0;-3.3162,-7.0359,0;-3.6251,-6.0849,0;-12.1848,-8.8656,0;-11.8758,-9.8167,0;-4.2672,-7.3449,0;-4.5762,-6.3938,0;-11.2337,-8.5566,0;-10.9247,-9.5077,0;-5.2183,-7.6539,0;-5.5273,-6.7028,0;-10.2826,-8.2477,0;-9.9737,-9.1987,0;-6.1694,-7.9629,0;-6.4783,-7.0118,0;-9.3316,-7.9387,0;-9.0226,-8.8898,0;-7.1204,-8.2718,0;-7.4294,-7.3208,0;-8.3805,-7.6297,0;-8.0715,-8.5808,0;2.2772,-4.834,0;3.2282,-4.525,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6472,-4.5129,0;1.3382,-3.5619,0;4.6464,-5.7119,0;6.0587,-5.638,0;2.9193,-3.574,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;5.6571,-7.2047,0;6.2366,-6.5612,0;
Duplicates	DB15651_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15651_p0.sdf