CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188601 (2530587)

Formula C₂₇H₃₆N₆O₅

MW 524.62

InChIKey JVXGEBRJMNHODI-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.14

logP 2.755

PSA 143.65

MR 141.426

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.17544

PM7_Total_Energy_ev -6395.63698

PM7_Electronic_Energy_ev -66401.93516

PM7_Dipole_Debye 3.8015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 482.79

PM7_COSMO_Volue_cubic_ang 633.79

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.472599532480315

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-5-[6-[[(1~{R},2~{R})-2-(4-~{tert}-butylphenoxy)cyclopentyl]amino]purin-9-yl]-~{N}-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide

SMILES c1cc(ccc1C(C)(C)C)OC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)C(=O)NCC)O)O

Canonical_SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1Oc1ccc(cc1)C(C)(C)C

InChI 1/C27H36N6O5/c1-5-28-25(36)22-20(34)21(35)26(38-22)33-14-31-19-23(29-13-30-24(19)33)32-17-7-6-8-18(17)37-16-11-9-15(10-12-16)27(2,3)4/h9-14,17-18,20-22,26,34-35H,5-8H2,1-4H3,(H,28,36)(H,29,30,32)/f/h28,32H

InChI_3D 1S/C27H36N6O5/c1-5-28-25(36)22-20(34)21(35)26(38-22)33-14-31-19-23(29-13-30-24(19)33)32-17-7-6-8-18(17)37-16-11-9-15(10-12-16)27(2,3)4/h9-14,17-18,20-22,26,34-35H,5-8H2,1-4H3,(H,28,36)(H,29,30,32)/t17-,18-,20+,21-,22+,26-/m1/s1

AuxInfo 1/1/N:22,23,24,25,26,13,14,15,1,2,3,4,5,6,7,9,17,18,8,19,20,16,11,10,12,21,27,33,29,28,30,32,31,36,37,34,38,35/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s12;s14;s15s17;s16;s19;s20;;;;;s22;s7s23s24s25;d5s10;s5d11;d6s8;s6s10s21;s11s17;s12s26;d12;s16s21;s19;s20;s9s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;s33;s36;s37;/rC:-3.124,3.0181,0;-2.5833,1.3695,0;-2.1689,3.3314,0;-1.6281,1.6828,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.3263,2.0388,0;.868,-.5079,0;-1.4161,2.6654,0;.868,-1.515,0;;.0735,-3.7767,0;1.8161,2.8144,0;1.8205,1.8128,0;.863,3.1218,0;1.0521,-3.9822,0;.866,1.5,0;.2791,2.31,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-2.5511,-4.1104,0;-4.6775,.5432,0;-5.3008,2.4435,0;-5.9394,1.1817,0;-1.5725,-4.3159,0;-4.9892,1.4934,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.5938,-4.5215,0;-.2379,-2.8264,0;1.1523,-2.9869,0;1.0889,-5.9053,0;4.0507,-2.6177,0;-.4659,2.977,0;-3.497,3.3511,0;-2.6866,.8803,0;-2.0677,3.8211,0;-1.2566,1.3482,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3135,2.764,0;1.9186,3.3038,0;1.926,1.3241,0;2.3176,1.867,0;1.065,3.5792,0;.429,3.3701,0;.8978,-4.4578,0;1.07,1.0435,0;-.0922,1.9751,0;2.3695,-4.6842,0;2.969,-4.017,0;2.5917,-2.5743,0;-2.6539,-4.5997,0;-2.4484,-3.6211,0;-3.0405,-4.0077,0;-4.2024,.699,0;-5.1526,.3873,0;-4.5217,.0681,0;-5.7759,2.2877,0;-4.8258,2.5994,0;-5.4567,2.9186,0;-6.0952,1.6568,0;-5.7835,.7066,0;-6.4145,1.0259,0;-1.4697,-3.8266,0;-1.6752,-4.8053,0;-.433,1.25,0;-.4382,-4.9966,0;1.3385,-6.3385,0;4.5074,-2.8213,0;

Duplicates CHEMBL5188601

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188601.sdf

Formula	C₂₇H₃₆N₆O₅
MW	524.62
InChIKey	JVXGEBRJMNHODI-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.14
logP	2.755
PSA	143.65
MR	141.426
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.17544
PM7_Total_Energy_ev	-6395.63698
PM7_Electronic_Energy_ev	-66401.93516
PM7_Dipole_Debye	3.8015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	482.79
PM7_COSMO_Volue_cubic_ang	633.79
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.472599532480315
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-5-[6-[[(1~{R},2~{R})-2-(4-~{tert}-butylphenoxy)cyclopentyl]amino]purin-9-yl]-~{N}-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
SMILES	c1cc(ccc1C(C)(C)C)OC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)C(=O)NCC)O)O
Canonical_SMILES	CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1Oc1ccc(cc1)C(C)(C)C
InChI	1/C27H36N6O5/c1-5-28-25(36)22-20(34)21(35)26(38-22)33-14-31-19-23(29-13-30-24(19)33)32-17-7-6-8-18(17)37-16-11-9-15(10-12-16)27(2,3)4/h9-14,17-18,20-22,26,34-35H,5-8H2,1-4H3,(H,28,36)(H,29,30,32)/f/h28,32H
InChI_3D	1S/C27H36N6O5/c1-5-28-25(36)22-20(34)21(35)26(38-22)33-14-31-19-23(29-13-30-24(19)33)32-17-7-6-8-18(17)37-16-11-9-15(10-12-16)27(2,3)4/h9-14,17-18,20-22,26,34-35H,5-8H2,1-4H3,(H,28,36)(H,29,30,32)/t17-,18-,20+,21-,22+,26-/m1/s1
AuxInfo	1/1/N:22,23,24,25,26,13,14,15,1,2,3,4,5,6,7,9,17,18,8,19,20,16,11,10,12,21,27,33,29,28,30,32,31,36,37,34,38,35/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s12;s14;s15s17;s16;s19;s20;;;;;s22;s7s23s24s25;d5s10;s5d11;d6s8;s6s10s21;s11s17;s12s26;d12;s16s21;s19;s20;s9s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;s33;s36;s37;/rC:-3.124,3.0181,0;-2.5833,1.3695,0;-2.1689,3.3314,0;-1.6281,1.6828,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.3263,2.0388,0;.868,-.5079,0;-1.4161,2.6654,0;.868,-1.515,0;;.0735,-3.7767,0;1.8161,2.8144,0;1.8205,1.8128,0;.863,3.1218,0;1.0521,-3.9822,0;.866,1.5,0;.2791,2.31,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-2.5511,-4.1104,0;-4.6775,.5432,0;-5.3008,2.4435,0;-5.9394,1.1817,0;-1.5725,-4.3159,0;-4.9892,1.4934,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.5938,-4.5215,0;-.2379,-2.8264,0;1.1523,-2.9869,0;1.0889,-5.9053,0;4.0507,-2.6177,0;-.4659,2.977,0;-3.497,3.3511,0;-2.6866,.8803,0;-2.0677,3.8211,0;-1.2566,1.3482,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3135,2.764,0;1.9186,3.3038,0;1.926,1.3241,0;2.3176,1.867,0;1.065,3.5792,0;.429,3.3701,0;.8978,-4.4578,0;1.07,1.0435,0;-.0922,1.9751,0;2.3695,-4.6842,0;2.969,-4.017,0;2.5917,-2.5743,0;-2.6539,-4.5997,0;-2.4484,-3.6211,0;-3.0405,-4.0077,0;-4.2024,.699,0;-5.1526,.3873,0;-4.5217,.0681,0;-5.7759,2.2877,0;-4.8258,2.5994,0;-5.4567,2.9186,0;-6.0952,1.6568,0;-5.7835,.7066,0;-6.4145,1.0259,0;-1.4697,-3.8266,0;-1.6752,-4.8053,0;-.433,1.25,0;-.4382,-4.9966,0;1.3385,-6.3385,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5188601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188601.sdf