CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189254_s0 (2531312)

Formula C₄₄H₄₇ClN₆O₇

MW 807.34

InChIKey CFDUOQKEQOKRED-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.53

logP 6.91178

PSA 178.01

MR 228.227

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.47944

PM7_Total_Energy_ev -9490.57655

PM7_Electronic_Energy_ev -122194.66383

PM7_Dipole_Debye 10.37833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 696.84

PM7_COSMO_Volue_cubic_ang 970.16

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 3.5254729656663963

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[7-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]heptyl]-3-oxo-isoindoline-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)C(=O)N(C4)CCCCCCCNc5cccc6c5C(=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)CCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C44H47ClN6O7/c1-43(2)41(44(3,4)42(43)58-28-16-15-26(23-46)31(45)22-28)49-36(53)25-13-14-27-24-50(38(55)30(27)21-25)20-9-7-5-6-8-19-47-32-12-10-11-29-35(32)40(57)51(39(29)56)33-17-18-34(52)48-37(33)54/h10-16,21-22,33,41-42,47H,5-9,17-20,24H2,1-4H3,(H,49,53)(H,48,52,54)/f/h48-49H

InChI_3D 1S/C44H47ClN6O7/c1-43(2)41(44(3,4)42(43)58-28-16-15-26(23-46)31(45)22-28)49-36(53)25-13-14-27-24-50(38(55)30(27)21-25)20-9-7-5-6-8-19-47-32-12-10-11-29-35(32)40(57)51(39(29)56)33-17-18-34(52)48-37(33)54/h10-16,21-22,33,41-42,47H,5-9,17-20,24H2,1-4H3,(H,49,53)(H,48,52,54)/t33-,41-,42-/m0/s1

AuxInfo 1/1/N:34,35,36,37,38,40,39,42,41,2,4,7,5,6,3,8,28,27,44,43,9,10,1,26,15,11,16,18,12,13,19,17,29,23,14,25,24,21,20,22,30,31,32,33,58,45,49,46,50,48,47,54,56,55,52,51,53,57/E:(1,2,3,4)(43,44)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40;s41;s42;t1;s23s24;s20s22s29;s21s26s43;s17s44;s25s30;d20;d21;d22;d23;d24;d25;s18s31;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;s44;s44;s46;s49;s50;/rC:14.1351,-16.5493,0;;12.633,-15.6808,0;.868,.5079,0;10.3855,-9.3382,0;9.3798,-9.3435,0;0,-1.0058,0;12.1361,-14.813,0;10.3867,-7.602,0;13.6394,-13.9465,0;13.6382,-15.6815,0;1.736,0,0;9.3867,-7.5975,0;1.736,-1.0071,0;10.8889,-8.4675,0;8.8826,-8.4693,0;.868,-1.5037,0;12.6342,-13.9458,0;14.1465,-14.8143,0;2.6938,.311,0;8.7133,-6.8485,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;12.6389,-8.4661,0;7.8977,-8.2591,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;12.2658,-10.848,0;12.6328,-12.2137,0;13.1322,-11.3473,0;11.7664,-11.7144,0;14.6484,-12.2212,0;13.6315,-10.4809,0;10.9,-11.2151,0;10.8926,-13.2307,0;4.33,-5.2557,0;5.1957,-5.7561,0;3.4642,-4.7552,0;6.0615,-6.2566,0;2.5985,-4.2547,0;6.9272,-6.7571,0;1.7328,-3.7542,0;14.6319,-17.4171,0;6.7536,-.2023,0;3.2858,-.5036,0;7.793,-7.2576,0;.867,-3.2537,0;13.1396,-9.3318,0;3.0029,1.262,0;8.9219,-5.8705,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;13.1382,-7.5997,0;12.1335,-13.0802,0;15.1465,-14.815,0;-.4337,.2487,0;12.3821,-16.1133,0;.868,1.0079,0;10.6364,-9.7707,0;9.1295,-9.7763,0;-.4327,-1.2564,0;11.6361,-14.8126,0;10.6372,-7.1693,0;13.8884,-13.5129,0;7.8451,-8.7564,0;7.3977,-8.2588,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;11.8325,-10.5983,0;13.066,-12.4634,0;14.3987,-12.6544,0;14.8981,-11.7879,0;15.0816,-12.4708,0;14.0647,-10.7306,0;13.1983,-10.2313,0;13.8812,-10.0477,0;11.1497,-10.7819,0;10.6503,-11.6483,0;10.4668,-10.9654,0;10.4594,-12.981,0;11.3258,-13.4803,0;10.6429,-13.6639,0;4.0797,-5.6885,0;4.5802,-4.8228,0;5.446,-5.3233,0;4.9455,-6.189,0;3.214,-5.188,0;3.7145,-4.3223,0;6.3117,-5.8238,0;5.8112,-6.6895,0;2.3483,-4.6875,0;2.8487,-3.8218,0;7.1775,-6.3242,0;6.677,-7.19,0;1.4825,-4.1871,0;1.983,-3.3213,0;7.2238,-.3724,0;.4339,-3.5035,0;13.6396,-9.3314,0;

Duplicates CHEMBL5189254_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189254_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189254_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189254_s0.sdf

Formula	C₄₄H₄₇ClN₆O₇
MW	807.34
InChIKey	CFDUOQKEQOKRED-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.53
logP	6.91178
PSA	178.01
MR	228.227
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.47944
PM7_Total_Energy_ev	-9490.57655
PM7_Electronic_Energy_ev	-122194.66383
PM7_Dipole_Debye	10.37833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	696.84
PM7_COSMO_Volue_cubic_ang	970.16
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	3.5254729656663963
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[7-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]heptyl]-3-oxo-isoindoline-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)C(=O)N(C4)CCCCCCCNc5cccc6c5C(=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)CCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C44H47ClN6O7/c1-43(2)41(44(3,4)42(43)58-28-16-15-26(23-46)31(45)22-28)49-36(53)25-13-14-27-24-50(38(55)30(27)21-25)20-9-7-5-6-8-19-47-32-12-10-11-29-35(32)40(57)51(39(29)56)33-17-18-34(52)48-37(33)54/h10-16,21-22,33,41-42,47H,5-9,17-20,24H2,1-4H3,(H,49,53)(H,48,52,54)/f/h48-49H
InChI_3D	1S/C44H47ClN6O7/c1-43(2)41(44(3,4)42(43)58-28-16-15-26(23-46)31(45)22-28)49-36(53)25-13-14-27-24-50(38(55)30(27)21-25)20-9-7-5-6-8-19-47-32-12-10-11-29-35(32)40(57)51(39(29)56)33-17-18-34(52)48-37(33)54/h10-16,21-22,33,41-42,47H,5-9,17-20,24H2,1-4H3,(H,49,53)(H,48,52,54)/t33-,41-,42-/m0/s1
AuxInfo	1/1/N:34,35,36,37,38,40,39,42,41,2,4,7,5,6,3,8,28,27,44,43,9,10,1,26,15,11,16,18,12,13,19,17,29,23,14,25,24,21,20,22,30,31,32,33,58,45,49,46,50,48,47,54,56,55,52,51,53,57/E:(1,2,3,4)(43,44)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40;s41;s42;t1;s23s24;s20s22s29;s21s26s43;s17s44;s25s30;d20;d21;d22;d23;d24;d25;s18s31;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;s44;s44;s46;s49;s50;/rC:14.1351,-16.5493,0;;12.633,-15.6808,0;.868,.5079,0;10.3855,-9.3382,0;9.3798,-9.3435,0;0,-1.0058,0;12.1361,-14.813,0;10.3867,-7.602,0;13.6394,-13.9465,0;13.6382,-15.6815,0;1.736,0,0;9.3867,-7.5975,0;1.736,-1.0071,0;10.8889,-8.4675,0;8.8826,-8.4693,0;.868,-1.5037,0;12.6342,-13.9458,0;14.1465,-14.8143,0;2.6938,.311,0;8.7133,-6.8485,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;12.6389,-8.4661,0;7.8977,-8.2591,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;12.2658,-10.848,0;12.6328,-12.2137,0;13.1322,-11.3473,0;11.7664,-11.7144,0;14.6484,-12.2212,0;13.6315,-10.4809,0;10.9,-11.2151,0;10.8926,-13.2307,0;4.33,-5.2557,0;5.1957,-5.7561,0;3.4642,-4.7552,0;6.0615,-6.2566,0;2.5985,-4.2547,0;6.9272,-6.7571,0;1.7328,-3.7542,0;14.6319,-17.4171,0;6.7536,-.2023,0;3.2858,-.5036,0;7.793,-7.2576,0;.867,-3.2537,0;13.1396,-9.3318,0;3.0029,1.262,0;8.9219,-5.8705,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;13.1382,-7.5997,0;12.1335,-13.0802,0;15.1465,-14.815,0;-.4337,.2487,0;12.3821,-16.1133,0;.868,1.0079,0;10.6364,-9.7707,0;9.1295,-9.7763,0;-.4327,-1.2564,0;11.6361,-14.8126,0;10.6372,-7.1693,0;13.8884,-13.5129,0;7.8451,-8.7564,0;7.3977,-8.2588,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;11.8325,-10.5983,0;13.066,-12.4634,0;14.3987,-12.6544,0;14.8981,-11.7879,0;15.0816,-12.4708,0;14.0647,-10.7306,0;13.1983,-10.2313,0;13.8812,-10.0477,0;11.1497,-10.7819,0;10.6503,-11.6483,0;10.4668,-10.9654,0;10.4594,-12.981,0;11.3258,-13.4803,0;10.6429,-13.6639,0;4.0797,-5.6885,0;4.5802,-4.8228,0;5.446,-5.3233,0;4.9455,-6.189,0;3.214,-5.188,0;3.7145,-4.3223,0;6.3117,-5.8238,0;5.8112,-6.6895,0;2.3483,-4.6875,0;2.8487,-3.8218,0;7.1775,-6.3242,0;6.677,-7.19,0;1.4825,-4.1871,0;1.983,-3.3213,0;7.2238,-.3724,0;.4339,-3.5035,0;13.6396,-9.3314,0;
Duplicates	CHEMBL5189254_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189254_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189254_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189254_s0.sdf