CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189291_p0_t0 (2531353)

Formula C₃₃H₃₃ClN₈O₅

MW 657.13

InChIKey GMUGYDSCMCOIQL-UBPUCRKNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.54

logP 5.6841

PSA 171.42

MR 179.183

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.17215

PM7_Total_Energy_ev -7728.58892

PM7_Electronic_Energy_ev -89622.69223

PM7_Dipole_Debye 9.56885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.992

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 527.37

PM7_COSMO_Volue_cubic_ang 767.89

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 7.992

PM7_Energy_Gap_ev 6.558

PM7_Global_Hardness_ev 3.279

PM7_Global_Softness_ev 0.3049710277523635

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -0.81975

PM7_Electrophilicity_ev 3.3870645013723695

OPENEYE_Name ~{N}-[[3-[(2-amino-9~{H}-purin-6-yl)oxymethyl]phenyl]methyl]-2-[2-[2-[(6-chloro-2-methoxy-acridin-9-yl)amino]ethoxy]ethoxy]acetamide

SMILES c1cc(cc(c1)COc2c3c(nc(n2)N)[nH]cn3)CNC(=O)COCCOCCNc4c5ccc(cc5nc6c4cc(cc6)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(NCCOCCOCC(=O)NCc1cccc(c1)COc1nc(N)nc3c1nc[nH]3)c1c(n2)cc(cc1)Cl

InChI 1/C33H33ClN8O5/c1-44-23-6-8-26-25(15-23)29(24-7-5-22(34)14-27(24)40-26)36-9-10-45-11-12-46-18-28(43)37-16-20-3-2-4-21(13-20)17-47-32-30-31(39-19-38-30)41-33(35)42-32/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,36,40)(H,37,43)(H3,35,38,39,41,42)/f/h36-37,39H,35H2

InChI_3D 1S/C33H33ClN8O5/c1-44-23-6-8-26-25(15-23)29(24-7-5-22(34)14-27(24)40-26)36-9-10-45-11-12-46-18-28(43)37-16-20-3-2-4-21(13-20)17-47-32-30-31(39-19-38-30)41-33(35)42-32/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,36,40)(H,37,43)(H3,35,38,39,41,42)

AuxInfo 1/1/N:26,1,3,4,7,6,2,5,30,31,33,32,9,10,8,27,28,29,11,14,15,21,20,12,13,16,17,25,19,18,22,23,24,47,39,40,41,34,38,35,36,37,42,43,46,45,44/F:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;;;;;s2;s8;s3d9;d4s9;s5s13;s10d12;;s12d13;s6d8;s7d10;d18;s18;;;;s14;s15;s25;;s30;;s32;d11s18;d16s17;s22d24;d23s24;s11s22;s24;s19s30;s25s27;d25;s20s26;s23s28;s29s32;s31s33;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s39;s40;s41;/rC:13.8457,6.7842,0;.8679,.5079,0;12.9789,6.2857,0;13.8445,7.7894,0;4.3422,-1.5068,0;5.2158,-1.0053,0;;4.3415,.5094,0;12.1095,7.7873,0;.8679,-1.5033,0;12.4371,13.3951,0;1.7358,0,0;3.4735,.0022,0;12.1108,6.7821,0;12.9764,8.2961,0;3.4738,-1.0059,0;1.7371,-1.0057,0;12.1002,11.8007,0;2.6012,.5067,0;5.2154,.0028,0;0,-1.0057,0;11.2275,12.3032,0;12.1073,10.795,0;10.3624,10.798,0;9.514,6.2752,0;6.0824,1.5022,0;11.2461,6.2798,0;12.9752,9.2961,0;8.6493,5.7729,0;3.4612,2.759,0;4.3259,3.2613,0;6.92,4.7683,0;6.0553,4.2659,0;12.8477,12.4756,0;2.6038,-1.5046,0;10.364,11.7987,0;11.2341,10.2962,0;11.4356,13.2885,0;9.4963,10.2982,0;2.5965,2.2567,0;10.3814,5.7775,0;9.5113,7.2752,0;6.0818,.5022,0;12.974,10.2961,0;7.7846,5.2706,0;5.1906,3.7636,0;-.8653,-1.507,0;14.2787,6.5341,0;.8679,1.0079,0;12.9795,5.7857,0;14.278,8.0387,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;11.6755,8.0355,0;.8677,-2.0033,0;12.6866,13.8284,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;10.9949,6.7122,0;11.4972,5.8475,0;13.4752,9.2967,0;12.4752,9.2955,0;8.3982,6.2052,0;8.9005,5.3405,0;3.2101,3.1913,0;3.7124,2.3267,0;4.5771,2.829,0;4.0747,3.6937,0;7.1711,4.3359,0;6.6688,5.2006,0;5.8041,4.6983,0;6.3064,3.8336,0;11.1005,13.6597,0;9.0633,10.5483,0;9.4962,9.7982,0;2.1628,2.5055,0;10.3827,5.2775,0;

Duplicates CHEMBL5189291_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189291_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189291_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189291_p0_t0.sdf

Formula	C₃₃H₃₃ClN₈O₅
MW	657.13
InChIKey	GMUGYDSCMCOIQL-UBPUCRKNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.54
logP	5.6841
PSA	171.42
MR	179.183
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.17215
PM7_Total_Energy_ev	-7728.58892
PM7_Electronic_Energy_ev	-89622.69223
PM7_Dipole_Debye	9.56885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.992
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	527.37
PM7_COSMO_Volue_cubic_ang	767.89
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	7.992
PM7_Energy_Gap_ev	6.558
PM7_Global_Hardness_ev	3.279
PM7_Global_Softness_ev	0.3049710277523635
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-0.81975
PM7_Electrophilicity_ev	3.3870645013723695
OPENEYE_Name	~{N}-[[3-[(2-amino-9~{H}-purin-6-yl)oxymethyl]phenyl]methyl]-2-[2-[2-[(6-chloro-2-methoxy-acridin-9-yl)amino]ethoxy]ethoxy]acetamide
SMILES	c1cc(cc(c1)COc2c3c(nc(n2)N)[nH]cn3)CNC(=O)COCCOCCNc4c5ccc(cc5nc6c4cc(cc6)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(NCCOCCOCC(=O)NCc1cccc(c1)COc1nc(N)nc3c1nc[nH]3)c1c(n2)cc(cc1)Cl
InChI	1/C33H33ClN8O5/c1-44-23-6-8-26-25(15-23)29(24-7-5-22(34)14-27(24)40-26)36-9-10-45-11-12-46-18-28(43)37-16-20-3-2-4-21(13-20)17-47-32-30-31(39-19-38-30)41-33(35)42-32/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,36,40)(H,37,43)(H3,35,38,39,41,42)/f/h36-37,39H,35H2
InChI_3D	1S/C33H33ClN8O5/c1-44-23-6-8-26-25(15-23)29(24-7-5-22(34)14-27(24)40-26)36-9-10-45-11-12-46-18-28(43)37-16-20-3-2-4-21(13-20)17-47-32-30-31(39-19-38-30)41-33(35)42-32/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,36,40)(H,37,43)(H3,35,38,39,41,42)
AuxInfo	1/1/N:26,1,3,4,7,6,2,5,30,31,33,32,9,10,8,27,28,29,11,14,15,21,20,12,13,16,17,25,19,18,22,23,24,47,39,40,41,34,38,35,36,37,42,43,46,45,44/F:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;;;;;s2;s8;s3d9;d4s9;s5s13;s10d12;;s12d13;s6d8;s7d10;d18;s18;;;;s14;s15;s25;;s30;;s32;d11s18;d16s17;s22d24;d23s24;s11s22;s24;s19s30;s25s27;d25;s20s26;s23s28;s29s32;s31s33;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s39;s40;s41;/rC:13.8457,6.7842,0;.8679,.5079,0;12.9789,6.2857,0;13.8445,7.7894,0;4.3422,-1.5068,0;5.2158,-1.0053,0;;4.3415,.5094,0;12.1095,7.7873,0;.8679,-1.5033,0;12.4371,13.3951,0;1.7358,0,0;3.4735,.0022,0;12.1108,6.7821,0;12.9764,8.2961,0;3.4738,-1.0059,0;1.7371,-1.0057,0;12.1002,11.8007,0;2.6012,.5067,0;5.2154,.0028,0;0,-1.0057,0;11.2275,12.3032,0;12.1073,10.795,0;10.3624,10.798,0;9.514,6.2752,0;6.0824,1.5022,0;11.2461,6.2798,0;12.9752,9.2961,0;8.6493,5.7729,0;3.4612,2.759,0;4.3259,3.2613,0;6.92,4.7683,0;6.0553,4.2659,0;12.8477,12.4756,0;2.6038,-1.5046,0;10.364,11.7987,0;11.2341,10.2962,0;11.4356,13.2885,0;9.4963,10.2982,0;2.5965,2.2567,0;10.3814,5.7775,0;9.5113,7.2752,0;6.0818,.5022,0;12.974,10.2961,0;7.7846,5.2706,0;5.1906,3.7636,0;-.8653,-1.507,0;14.2787,6.5341,0;.8679,1.0079,0;12.9795,5.7857,0;14.278,8.0387,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;11.6755,8.0355,0;.8677,-2.0033,0;12.6866,13.8284,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;10.9949,6.7122,0;11.4972,5.8475,0;13.4752,9.2967,0;12.4752,9.2955,0;8.3982,6.2052,0;8.9005,5.3405,0;3.2101,3.1913,0;3.7124,2.3267,0;4.5771,2.829,0;4.0747,3.6937,0;7.1711,4.3359,0;6.6688,5.2006,0;5.8041,4.6983,0;6.3064,3.8336,0;11.1005,13.6597,0;9.0633,10.5483,0;9.4962,9.7982,0;2.1628,2.5055,0;10.3827,5.2775,0;
Duplicates	CHEMBL5189291_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189291_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189291_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189291_p0_t0.sdf