CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12920_p0 (10682)

Formula C₃₀H₄₂N₈O₃

MW 562.71

InChIKey LXFOLMYKSYSZQS-LSQDANKVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.61

logP 3.9045

PSA 151.23

MR 158.966

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.14288

PM7_Total_Energy_ev -6625.87622

PM7_Electronic_Energy_ev -67468.96378

PM7_Dipole_Debye 2.77095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 571.86

PM7_COSMO_Volue_cubic_ang 696.44

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.4833911614104505

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)ethyl]cyclobutyl]-isopropyl-amino]methyl]tetrahydrofuran-3,4-diol

SMILES c1cc2c(cc1C(C)(C)C)[nH]c(n2)CCC3CC(C3)N(CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C(C)C

Canonical_SMILES O[C@@H]1[C@@H](CN([C@@H]2C[C@@H](C2)CCc2nc3c([nH]2)cc(cc3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/f/h36H,31H2

InChI_3D 1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,27,1,2,26,13,14,3,28,4,5,29,15,6,16,7,9,19,12,8,17,18,11,10,20,30,37,32,31,33,34,35,38,36,40,41,39/E:(1,2)(3,4,5)(10,11)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;;s3d7;d8;s8;;;;s13s14;s13s14;;s17;s17;s18;;;;;;s12;s15s26;s19;s21s22;s6s23s24s25;d4s10;s4d11;d5s8;s7d12;s9s12;s5s10s20;s11;s16s28s29;s19s20;s17;s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s37;s37;s40;s41;/rC:;.868,-.4979,0;.868,1.5137,0;9.7968,4.6985,0;13.1151,4.5054,0;0,1.0058,0;1.736,-.0013,0;11.7042,5.3207,0;1.736,1.0058,0;11.4944,4.3357,0;10.961,5.9983,0;3.2858,.5022,0;8.0358,.5025,0;7.0359,-.4976,0;7.0358,.5024,0;8.0359,-.4975,0;11.9685,1.2949,0;12.7784,1.8841,0;11.1607,1.8842,0;12.4705,2.8372,0;9.4199,-1.8635,0;11.1519,-.8634,0;-.37,2.3708,0;-1.365,.6358,0;-1.735,2.0008,0;4.2858,.5023,0;5.2858,.5023,0;10.2858,.3686,0;10.2859,-1.3634,0;-.8675,1.5033,0;10.5421,4.0308,0;10.0062,5.6823,0;12.7058,5.4254,0;2.6938,-.3126,0;2.6938,1.3168,0;12.3664,3.8318,0;11.1693,6.9763,0;9.7859,-.4974,0;11.4659,2.8369,0;13.1392,-.0059,0;14.3777,2.5944,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;9.3214,4.5435,0;13.6042,4.4013,0;8.0358,1.0025,0;8.5358,.5025,0;7.0359,-.9976,0;6.5359,-.4976,0;7.0358,1.0024,0;8.0359,-.9975,0;11.6336,.9237,0;13.0283,1.451,0;10.7035,2.0866,0;12.9597,2.9406,0;9.1699,-1.4305,0;9.6699,-2.2965,0;8.9869,-2.1135,0;10.9019,-.4304,0;11.4019,-1.2964,0;11.5849,-.6133,0;.0637,2.122,0;-.8037,2.6195,0;-.1213,2.8045,0;-1.7987,.8845,0;-1.6137,.2021,0;-.9312,.3871,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.1687,2.2495,0;4.2858,.0023,0;4.2858,1.0023,0;5.2858,.0023,0;5.2858,1.0023,0;10.7188,.1187,0;9.8528,.6186,0;10.5359,-1.7964,0;2.8483,1.7923,0;10.7978,7.311,0;11.6448,7.1307,0;13.6283,.098,0;14.782,2.3001,0;

Duplicates DB12920_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p0.sdf

Formula	C₃₀H₄₂N₈O₃
MW	562.71
InChIKey	LXFOLMYKSYSZQS-LSQDANKVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.61
logP	3.9045
PSA	151.23
MR	158.966
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.14288
PM7_Total_Energy_ev	-6625.87622
PM7_Electronic_Energy_ev	-67468.96378
PM7_Dipole_Debye	2.77095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	571.86
PM7_COSMO_Volue_cubic_ang	696.44
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.4833911614104505
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)ethyl]cyclobutyl]-isopropyl-amino]methyl]tetrahydrofuran-3,4-diol
SMILES	c1cc2c(cc1C(C)(C)C)[nH]c(n2)CCC3CC(C3)N(CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C(C)C
Canonical_SMILES	O[C@@H]1[C@@H](CN([C@@H]2C[C@@H](C2)CCc2nc3c([nH]2)cc(cc3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/f/h36H,31H2
InChI_3D	1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,27,1,2,26,13,14,3,28,4,5,29,15,6,16,7,9,19,12,8,17,18,11,10,20,30,37,32,31,33,34,35,38,36,40,41,39/E:(1,2)(3,4,5)(10,11)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;;s3d7;d8;s8;;;;s13s14;s13s14;;s17;s17;s18;;;;;;s12;s15s26;s19;s21s22;s6s23s24s25;d4s10;s4d11;d5s8;s7d12;s9s12;s5s10s20;s11;s16s28s29;s19s20;s17;s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s37;s37;s40;s41;/rC:;.868,-.4979,0;.868,1.5137,0;9.7968,4.6985,0;13.1151,4.5054,0;0,1.0058,0;1.736,-.0013,0;11.7042,5.3207,0;1.736,1.0058,0;11.4944,4.3357,0;10.961,5.9983,0;3.2858,.5022,0;8.0358,.5025,0;7.0359,-.4976,0;7.0358,.5024,0;8.0359,-.4975,0;11.9685,1.2949,0;12.7784,1.8841,0;11.1607,1.8842,0;12.4705,2.8372,0;9.4199,-1.8635,0;11.1519,-.8634,0;-.37,2.3708,0;-1.365,.6358,0;-1.735,2.0008,0;4.2858,.5023,0;5.2858,.5023,0;10.2858,.3686,0;10.2859,-1.3634,0;-.8675,1.5033,0;10.5421,4.0308,0;10.0062,5.6823,0;12.7058,5.4254,0;2.6938,-.3126,0;2.6938,1.3168,0;12.3664,3.8318,0;11.1693,6.9763,0;9.7859,-.4974,0;11.4659,2.8369,0;13.1392,-.0059,0;14.3777,2.5944,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;9.3214,4.5435,0;13.6042,4.4013,0;8.0358,1.0025,0;8.5358,.5025,0;7.0359,-.9976,0;6.5359,-.4976,0;7.0358,1.0024,0;8.0359,-.9975,0;11.6336,.9237,0;13.0283,1.451,0;10.7035,2.0866,0;12.9597,2.9406,0;9.1699,-1.4305,0;9.6699,-2.2965,0;8.9869,-2.1135,0;10.9019,-.4304,0;11.4019,-1.2964,0;11.5849,-.6133,0;.0637,2.122,0;-.8037,2.6195,0;-.1213,2.8045,0;-1.7987,.8845,0;-1.6137,.2021,0;-.9312,.3871,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.1687,2.2495,0;4.2858,.0023,0;4.2858,1.0023,0;5.2858,.0023,0;5.2858,1.0023,0;10.7188,.1187,0;9.8528,.6186,0;10.5359,-1.7964,0;2.8483,1.7923,0;10.7978,7.311,0;11.6448,7.1307,0;13.6283,.098,0;14.782,2.3001,0;
Duplicates	DB12920_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p0.sdf