CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14868_p0 (12079)

Formula C₂₉H₄₃N₇O₅

MW 569.7

InChIKey FEFIBEHSXLKJGI-GEIDHLOONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.56

logP 2.7299

PSA 140.83

MR 161.828

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.51635

PM7_Total_Energy_ev -6921.88676

PM7_Electronic_Energy_ev -76929.80317

PM7_Dipole_Debye 3.7337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 533.34

PM7_COSMO_Volue_cubic_ang 722.84

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.500393566815698

OPENEYE_Name methyl 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7~{H}-purin-9-yl)propyl-(3-morpholinopropyl)amino]methyl]phenyl]acetate

SMILES c1cc(cc(c1)CN(CCCn2c3c(c(nc(n3)OCCCC)N)[nH]c2=O)CCCN4CCOCC4)CC(=O)OC

Canonical_SMILES CCCCOc1nc(N)c2c(n1)n(CCCN(Cc1cccc(c1)CC(=O)OC)CCCN1CCOCC1)c(=O)[nH]2

InChI 1/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)/f/h31H,30H2

InChI_3D 1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)

AuxInfo 1/1/N:17,18,21,22,1,24,23,2,3,26,28,27,25,13,14,29,15,16,4,19,20,5,6,12,7,9,8,10,11,35,32,31,30,34,36,33,38,37,41,39,40/E:(14,15)(17,18)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;;;s13;s14;;;s5s12;s6;s17;s21;;;s23;s24;s23;s24;s22;s8d10;d9s10;s7s11;s8s11s25;s13s14s26;s9;s20s27s28;d11;d12;s15s16;s10s29;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s35;/rC:.0663,-7.6606,0;.3781,-8.6108,0;.739,-6.9136,0;2.0283,-8.0746,0;1.3556,-8.8216,0;1.7234,-7.1168,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.9708,-10.7246,0;7.6413,-5.7173,0;7.2805,-7.4144,0;8.6245,-5.9264,0;8.2637,-7.6235,0;-1.7277,-6.0149,0;3.2562,-11.8855,0;1.6632,-9.7731,0;2.3925,-6.3737,0;-1.7291,-5.0149,0;-1.7305,-4.0149,0;2.4437,-3.7284,0;5.018,-6.0465,0;2.1348,-2.7774,0;5.9961,-6.2545,0;2.7527,-4.6795,0;4.0398,-5.8385,0;-1.7319,-3.0149,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;6.9742,-6.4624,0;0,1,0;3.0617,-5.6306,0;3.4178,-1.0114,0;1.3006,-11.4667,0;8.9407,-6.8805,0;-1.7333,-2.0149,0;2.9486,-10.934,0;-.4229,-7.5573,0;.0435,-8.9823,0;.5831,-6.4385,0;2.517,-8.18,0;7.2167,-5.4532,0;7.8281,-5.2536,0;7.2625,-7.9141,0;6.7852,-7.483,0;8.641,-5.4267,0;9.1193,-5.8549,0;8.6866,-7.8901,0;8.0754,-8.0867,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-1.727,-6.5149,0;2.7805,-12.0393,0;3.732,-11.7317,0;3.41,-12.3613,0;2.139,-9.6193,0;1.1874,-9.9269,0;2.021,-6.0391,0;2.7641,-6.7083,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;2.9193,-3.574,0;1.9682,-3.8829,0;4.914,-6.5356,0;5.1219,-5.5574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;6.1001,-5.7654,0;5.8921,-6.7435,0;3.2282,-4.525,0;2.2772,-4.834,0;3.9358,-6.3276,0;4.1438,-5.3495,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB14868_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p0.sdf

Formula	C₂₉H₄₃N₇O₅
MW	569.7
InChIKey	FEFIBEHSXLKJGI-GEIDHLOONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.56
logP	2.7299
PSA	140.83
MR	161.828
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.51635
PM7_Total_Energy_ev	-6921.88676
PM7_Electronic_Energy_ev	-76929.80317
PM7_Dipole_Debye	3.7337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	533.34
PM7_COSMO_Volue_cubic_ang	722.84
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.500393566815698
OPENEYE_Name	methyl 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7~{H}-purin-9-yl)propyl-(3-morpholinopropyl)amino]methyl]phenyl]acetate
SMILES	c1cc(cc(c1)CN(CCCn2c3c(c(nc(n3)OCCCC)N)[nH]c2=O)CCCN4CCOCC4)CC(=O)OC
Canonical_SMILES	CCCCOc1nc(N)c2c(n1)n(CCCN(Cc1cccc(c1)CC(=O)OC)CCCN1CCOCC1)c(=O)[nH]2
InChI	1/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)/f/h31H,30H2
InChI_3D	1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)
AuxInfo	1/1/N:17,18,21,22,1,24,23,2,3,26,28,27,25,13,14,29,15,16,4,19,20,5,6,12,7,9,8,10,11,35,32,31,30,34,36,33,38,37,41,39,40/E:(14,15)(17,18)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;;;s13;s14;;;s5s12;s6;s17;s21;;;s23;s24;s23;s24;s22;s8d10;d9s10;s7s11;s8s11s25;s13s14s26;s9;s20s27s28;d11;d12;s15s16;s10s29;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s35;/rC:.0663,-7.6606,0;.3781,-8.6108,0;.739,-6.9136,0;2.0283,-8.0746,0;1.3556,-8.8216,0;1.7234,-7.1168,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.9708,-10.7246,0;7.6413,-5.7173,0;7.2805,-7.4144,0;8.6245,-5.9264,0;8.2637,-7.6235,0;-1.7277,-6.0149,0;3.2562,-11.8855,0;1.6632,-9.7731,0;2.3925,-6.3737,0;-1.7291,-5.0149,0;-1.7305,-4.0149,0;2.4437,-3.7284,0;5.018,-6.0465,0;2.1348,-2.7774,0;5.9961,-6.2545,0;2.7527,-4.6795,0;4.0398,-5.8385,0;-1.7319,-3.0149,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;6.9742,-6.4624,0;0,1,0;3.0617,-5.6306,0;3.4178,-1.0114,0;1.3006,-11.4667,0;8.9407,-6.8805,0;-1.7333,-2.0149,0;2.9486,-10.934,0;-.4229,-7.5573,0;.0435,-8.9823,0;.5831,-6.4385,0;2.517,-8.18,0;7.2167,-5.4532,0;7.8281,-5.2536,0;7.2625,-7.9141,0;6.7852,-7.483,0;8.641,-5.4267,0;9.1193,-5.8549,0;8.6866,-7.8901,0;8.0754,-8.0867,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-1.727,-6.5149,0;2.7805,-12.0393,0;3.732,-11.7317,0;3.41,-12.3613,0;2.139,-9.6193,0;1.1874,-9.9269,0;2.021,-6.0391,0;2.7641,-6.7083,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;2.9193,-3.574,0;1.9682,-3.8829,0;4.914,-6.5356,0;5.1219,-5.5574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;6.1001,-5.7654,0;5.8921,-6.7435,0;3.2282,-4.525,0;2.2772,-4.834,0;3.9358,-6.3276,0;4.1438,-5.3495,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB14868_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p0.sdf