CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188546_s0 (2530530)

Formula C₄₃H₄₅ClN₆O₉

MW 825.32

InChIKey VLGXFILAPBLVFG-WFSYQJDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 15

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.78

logP 4.99448

PSA 196.47

MR 225.59

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.46236

PM7_Total_Energy_ev -9929.98084

PM7_Electronic_Energy_ev -122254.46065

PM7_Dipole_Debye 9.98148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 703.69

PM7_COSMO_Volue_cubic_ang 985

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 3.4306414048687612

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[2-[2-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]ethoxy]ethyl]-3-oxo-isoindoline-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)C(=O)N(C4)CCOCCOCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)(C)C

Canonical_SMILES N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1ccc2c(c1)C(=O)N(C2)CCOCCOCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C43H45ClN6O9/c1-42(2)40(43(3,4)41(42)59-27-11-10-25(22-45)30(44)21-27)48-35(52)24-8-9-26-23-49(37(54)29(26)20-24)15-17-58-19-18-57-16-14-46-31-7-5-6-28-34(31)39(56)50(38(28)55)32-12-13-33(51)47-36(32)53/h5-11,20-21,32,40-41,46H,12-19,23H2,1-4H3,(H,48,52)(H,47,51,53)/f/h47-48H

InChI_3D 1S/C43H45ClN6O9/c1-42(2)40(43(3,4)41(42)59-27-11-10-25(22-45)30(44)21-27)48-35(52)24-8-9-26-23-49(37(54)29(26)20-24)15-17-58-19-18-57-16-14-46-31-7-5-6-28-34(31)39(56)50(38(28)55)32-12-13-33(51)47-36(32)53/h5-11,20-21,32,40-41,46H,12-19,23H2,1-4H3,(H,48,52)(H,47,51,53)/t32-,40-,41-/m0/s1

AuxInfo 1/1/N:34,35,36,37,2,4,7,5,6,3,8,28,27,39,38,41,40,43,42,9,10,1,26,15,11,16,18,12,13,19,17,29,23,14,25,24,21,20,22,30,31,32,33,59,44,48,45,49,47,46,53,55,54,51,50,52,58,57,56/E:(1,2,3,4)(42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d5;s2;d3;;;s1s3;s4;s9;d12;s5d9;s6d13;d7s14;s8d10;s10d11;s12;s13;s14;;;s15;s16;s23;s27;s24s28;;;s30s31;s30s31;s32;s32;s33;s33;;;s38;s39;;s42;t1;s23s24;s20s22s29;s21s26s38;s17s39;s25s30;d20;d21;d22;d23;d24;d25;s18s31;s40s42;s41s43;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s48;s49;/rC:15.0008,-17.0498,0;;13.4988,-16.1813,0;.868,.5079,0;11.2512,-9.8387,0;10.2455,-9.844,0;0,-1.0058,0;13.0018,-15.3135,0;11.2524,-8.1025,0;14.5051,-14.447,0;14.504,-16.182,0;1.736,0,0;10.2524,-8.0979,0;1.736,-1.0071,0;11.7546,-8.968,0;9.7483,-8.9698,0;.868,-1.5037,0;13.4999,-14.4463,0;15.0122,-15.3148,0;2.6938,.311,0;9.579,-7.349,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;13.5046,-8.9666,0;8.7635,-8.7596,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;13.1315,-11.3485,0;13.4986,-12.7142,0;13.9979,-11.8478,0;12.6322,-12.2149,0;15.5141,-12.7216,0;14.4972,-10.9814,0;11.7658,-11.7156,0;11.7583,-13.7311,0;7.793,-7.2576,0;1.7328,-3.7542,0;6.9272,-6.7571,0;2.5985,-4.2547,0;5.1957,-5.7561,0;4.33,-5.2557,0;15.4977,-17.9176,0;6.7536,-.2023,0;3.2858,-.5036,0;8.6587,-7.7581,0;.867,-3.2537,0;14.0053,-9.8323,0;3.0029,1.262,0;9.7876,-6.371,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;14.004,-8.1002,0;12.9993,-13.5807,0;6.0615,-6.2566,0;3.4642,-4.7552,0;16.0122,-15.3155,0;-.4337,.2487,0;13.2478,-16.6138,0;.868,1.0079,0;11.5022,-10.2712,0;9.9953,-10.2768,0;-.4327,-1.2564,0;12.5018,-15.3131,0;11.5029,-7.6698,0;14.7541,-14.0134,0;8.7108,-9.2568,0;8.2635,-8.7593,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;12.6983,-11.0988,0;13.9318,-12.9639,0;15.2645,-13.1549,0;15.7638,-12.2884,0;15.9473,-12.9713,0;14.9304,-11.2311,0;14.064,-10.7317,0;14.7469,-10.5482,0;12.0154,-11.2824,0;11.5161,-12.1488,0;11.3325,-11.4659,0;11.3251,-13.4815,0;12.1916,-13.9808,0;11.5087,-14.1643,0;8.0432,-6.8247,0;7.5427,-7.6905,0;1.4825,-4.1871,0;1.983,-3.3213,0;6.677,-7.19,0;7.1775,-6.3242,0;2.8487,-3.8218,0;2.3483,-4.6875,0;5.446,-5.3233,0;4.9455,-6.189,0;4.0797,-5.6885,0;4.5802,-4.8228,0;7.2238,-.3724,0;.4339,-3.5035,0;14.5053,-9.8319,0;

Duplicates CHEMBL5188546_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188546_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188546_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188546_s0.sdf

Formula	C₄₃H₄₅ClN₆O₉
MW	825.32
InChIKey	VLGXFILAPBLVFG-WFSYQJDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	15
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.78
logP	4.99448
PSA	196.47
MR	225.59
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.46236
PM7_Total_Energy_ev	-9929.98084
PM7_Electronic_Energy_ev	-122254.46065
PM7_Dipole_Debye	9.98148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	703.69
PM7_COSMO_Volue_cubic_ang	985
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	3.4306414048687612
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[2-[2-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]ethoxy]ethyl]-3-oxo-isoindoline-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)C(=O)N(C4)CCOCCOCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)(C)C
Canonical_SMILES	N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1ccc2c(c1)C(=O)N(C2)CCOCCOCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C43H45ClN6O9/c1-42(2)40(43(3,4)41(42)59-27-11-10-25(22-45)30(44)21-27)48-35(52)24-8-9-26-23-49(37(54)29(26)20-24)15-17-58-19-18-57-16-14-46-31-7-5-6-28-34(31)39(56)50(38(28)55)32-12-13-33(51)47-36(32)53/h5-11,20-21,32,40-41,46H,12-19,23H2,1-4H3,(H,48,52)(H,47,51,53)/f/h47-48H
InChI_3D	1S/C43H45ClN6O9/c1-42(2)40(43(3,4)41(42)59-27-11-10-25(22-45)30(44)21-27)48-35(52)24-8-9-26-23-49(37(54)29(26)20-24)15-17-58-19-18-57-16-14-46-31-7-5-6-28-34(31)39(56)50(38(28)55)32-12-13-33(51)47-36(32)53/h5-11,20-21,32,40-41,46H,12-19,23H2,1-4H3,(H,48,52)(H,47,51,53)/t32-,40-,41-/m0/s1
AuxInfo	1/1/N:34,35,36,37,2,4,7,5,6,3,8,28,27,39,38,41,40,43,42,9,10,1,26,15,11,16,18,12,13,19,17,29,23,14,25,24,21,20,22,30,31,32,33,59,44,48,45,49,47,46,53,55,54,51,50,52,58,57,56/E:(1,2,3,4)(42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d5;s2;d3;;;s1s3;s4;s9;d12;s5d9;s6d13;d7s14;s8d10;s10d11;s12;s13;s14;;;s15;s16;s23;s27;s24s28;;;s30s31;s30s31;s32;s32;s33;s33;;;s38;s39;;s42;t1;s23s24;s20s22s29;s21s26s38;s17s39;s25s30;d20;d21;d22;d23;d24;d25;s18s31;s40s42;s41s43;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s48;s49;/rC:15.0008,-17.0498,0;;13.4988,-16.1813,0;.868,.5079,0;11.2512,-9.8387,0;10.2455,-9.844,0;0,-1.0058,0;13.0018,-15.3135,0;11.2524,-8.1025,0;14.5051,-14.447,0;14.504,-16.182,0;1.736,0,0;10.2524,-8.0979,0;1.736,-1.0071,0;11.7546,-8.968,0;9.7483,-8.9698,0;.868,-1.5037,0;13.4999,-14.4463,0;15.0122,-15.3148,0;2.6938,.311,0;9.579,-7.349,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;13.5046,-8.9666,0;8.7635,-8.7596,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;13.1315,-11.3485,0;13.4986,-12.7142,0;13.9979,-11.8478,0;12.6322,-12.2149,0;15.5141,-12.7216,0;14.4972,-10.9814,0;11.7658,-11.7156,0;11.7583,-13.7311,0;7.793,-7.2576,0;1.7328,-3.7542,0;6.9272,-6.7571,0;2.5985,-4.2547,0;5.1957,-5.7561,0;4.33,-5.2557,0;15.4977,-17.9176,0;6.7536,-.2023,0;3.2858,-.5036,0;8.6587,-7.7581,0;.867,-3.2537,0;14.0053,-9.8323,0;3.0029,1.262,0;9.7876,-6.371,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;14.004,-8.1002,0;12.9993,-13.5807,0;6.0615,-6.2566,0;3.4642,-4.7552,0;16.0122,-15.3155,0;-.4337,.2487,0;13.2478,-16.6138,0;.868,1.0079,0;11.5022,-10.2712,0;9.9953,-10.2768,0;-.4327,-1.2564,0;12.5018,-15.3131,0;11.5029,-7.6698,0;14.7541,-14.0134,0;8.7108,-9.2568,0;8.2635,-8.7593,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;12.6983,-11.0988,0;13.9318,-12.9639,0;15.2645,-13.1549,0;15.7638,-12.2884,0;15.9473,-12.9713,0;14.9304,-11.2311,0;14.064,-10.7317,0;14.7469,-10.5482,0;12.0154,-11.2824,0;11.5161,-12.1488,0;11.3325,-11.4659,0;11.3251,-13.4815,0;12.1916,-13.9808,0;11.5087,-14.1643,0;8.0432,-6.8247,0;7.5427,-7.6905,0;1.4825,-4.1871,0;1.983,-3.3213,0;6.677,-7.19,0;7.1775,-6.3242,0;2.8487,-3.8218,0;2.3483,-4.6875,0;5.446,-5.3233,0;4.9455,-6.189,0;4.0797,-5.6885,0;4.5802,-4.8228,0;7.2238,-.3724,0;.4339,-3.5035,0;14.5053,-9.8319,0;
Duplicates	CHEMBL5188546_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188546_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188546_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188546_s0.sdf