CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195076_s0 (2537743)

Formula C₄₅H₄₇ClFN₅O₁₀

MW 872.35

InChIKey IVLTZXTWRZJAHQ-YHCNAXBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 62

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 20

Unbranched_Chain 10

Chiral_Centers 2

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 4.43

logP 6.3149

PSA 191.56

MR 232.881

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.46003

PM7_Total_Energy_ev -10778.10873

PM7_Electronic_Energy_ev -133596.75796

PM7_Dipole_Debye 2.53773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 718.65

PM7_COSMO_Volue_cubic_ang 1031.63

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 3.851942209878196

OPENEYE_Name (2~{S})-~{N}-[4-chloro-3-[2-[2-[2-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCC(=O)NCCOCCOCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C45H47ClFN5O10/c1-26(27-5-7-28(8-6-27)31-15-16-48-35-12-9-29(47)23-33(31)35)42(55)50-30-10-11-34(46)38(24-30)61-22-21-60-20-19-59-18-17-49-40(54)25-62-37-4-2-3-32-41(37)45(58)52(44(32)57)36-13-14-39(53)51-43(36)56/h2-4,9-12,15-16,23-24,26-28,36H,5-8,13-14,17-22,25H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/f/h49-51H

InChI_3D 1S/C45H47ClFN5O10/c1-26(27-5-7-28(8-6-27)31-15-16-48-35-12-9-29(47)23-33(31)35)42(55)50-30-10-11-34(46)38(24-30)61-22-21-60-20-19-59-18-17-49-40(54)25-62-37-4-2-3-32-41(37)45(58)52(44(32)57)36-13-14-39(53)51-43(36)56/h2-4,9-12,15-16,23-24,26-28,36H,5-8,13-14,17-22,25H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/t26-,27-,28-,36-/m0/s1

AuxInfo 1/1/N:37,1,2,5,32,33,30,31,6,4,7,3,29,28,8,11,39,40,43,44,42,41,9,10,38,45,36,34,20,17,15,13,12,21,16,35,18,19,24,26,14,27,25,22,23,62,61,46,50,49,47,48,53,55,56,54,51,52,59,60,58,57/E:(5,6)(7,8)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;d8;s9;s2;d13;s8d12;s3s12;s4d10;d5s14;s10;s6d9;s7d19;s13;s14;;;;;s24;s28;;;s30;s31;s15s30s31;s25s29;s32s33;;s26;;s39;;s41;;s43;s27s36s37;s11d16;s24s25;s22s23s35;s17s27;s26s39;d22;d23;d24;d25;d26;d27;s18s38;s19s41;s40s43;s42s44;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s49;s50;/rC:20.3774,-3.0535,0;21.3831,-3.0527,0;.8707,1.5185,0;6.844,-7.3127,0;19.8702,-3.9221,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;21.8765,-3.929,0;21.3686,-4.7987,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;20.3686,-4.7898,0;7.864,-5.5863,0;;8.3643,-6.4581,0;22.8604,-4.1435,0;22.0387,-5.5505,0;26.4482,-5.6887,0;25.1158,-6.7999,0;17.8638,-5.6419,0;4.8614,-5.5622,0;25.8044,-4.9167,0;24.8196,-5.0903,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;24.472,-6.028,0;3.8763,-3.8038,0;3.8529,-6.5537,0;18.8638,-5.6474,0;16.3687,-4.7675,0;15.3687,-4.762,0;9.3688,-4.7286,0;10.3688,-4.7342,0;13.3687,-4.7508,0;12.3687,-4.7453,0;3.8614,-5.5537,0;2.6125,1.5125,0;26.1072,-6.6342,0;22.9608,-5.1455,0;5.354,-6.4324,0;17.3686,-4.7731,0;23.6069,-3.4781,0;21.8258,-6.5276,0;27.433,-5.5151,0;24.7682,-7.7376,0;17.359,-6.5051,0;5.3687,-4.7005,0;19.8638,-5.653,0;8.3688,-4.723,0;14.3687,-4.7564,0;11.3687,-4.7397,0;-.8653,-.5013,0;9.3642,-6.4666,0;20.1283,-2.62,0;21.6352,-2.6209,0;.8707,2.0185,0;6.5897,-7.7432,0;19.3702,-3.9203,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;25.6339,-4.4467,0;26.2379,-4.6676,0;24.3275,-5.0015,0;24.8206,-4.5903,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;24.1491,-6.4097,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;18.861,-6.1474,0;18.8666,-5.1474,0;16.3659,-5.2675,0;16.3714,-4.2675,0;15.3715,-4.262,0;15.3659,-5.2619,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3715,-4.2453,0;12.3659,-5.2453,0;3.3614,-5.5494,0;26.4274,-7.0182,0;5.1003,-6.8633,0;17.621,-4.3415,0;

Duplicates CHEMBL5195076_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195076_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195076_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195076_s0.sdf

Formula	C₄₅H₄₇ClFN₅O₁₀
MW	872.35
InChIKey	IVLTZXTWRZJAHQ-YHCNAXBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	62
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	20
Unbranched_Chain	10
Chiral_Centers	2
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	4.43
logP	6.3149
PSA	191.56
MR	232.881
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.46003
PM7_Total_Energy_ev	-10778.10873
PM7_Electronic_Energy_ev	-133596.75796
PM7_Dipole_Debye	2.53773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	718.65
PM7_COSMO_Volue_cubic_ang	1031.63
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	3.851942209878196
OPENEYE_Name	(2~{S})-~{N}-[4-chloro-3-[2-[2-[2-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCCOCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C45H47ClFN5O10/c1-26(27-5-7-28(8-6-27)31-15-16-48-35-12-9-29(47)23-33(31)35)42(55)50-30-10-11-34(46)38(24-30)61-22-21-60-20-19-59-18-17-49-40(54)25-62-37-4-2-3-32-41(37)45(58)52(44(32)57)36-13-14-39(53)51-43(36)56/h2-4,9-12,15-16,23-24,26-28,36H,5-8,13-14,17-22,25H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/f/h49-51H
InChI_3D	1S/C45H47ClFN5O10/c1-26(27-5-7-28(8-6-27)31-15-16-48-35-12-9-29(47)23-33(31)35)42(55)50-30-10-11-34(46)38(24-30)61-22-21-60-20-19-59-18-17-49-40(54)25-62-37-4-2-3-32-41(37)45(58)52(44(32)57)36-13-14-39(53)51-43(36)56/h2-4,9-12,15-16,23-24,26-28,36H,5-8,13-14,17-22,25H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/t26-,27-,28-,36-/m0/s1
AuxInfo	1/1/N:37,1,2,5,32,33,30,31,6,4,7,3,29,28,8,11,39,40,43,44,42,41,9,10,38,45,36,34,20,17,15,13,12,21,16,35,18,19,24,26,14,27,25,22,23,62,61,46,50,49,47,48,53,55,56,54,51,52,59,60,58,57/E:(5,6)(7,8)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;d8;s9;s2;d13;s8d12;s3s12;s4d10;d5s14;s10;s6d9;s7d19;s13;s14;;;;;s24;s28;;;s30;s31;s15s30s31;s25s29;s32s33;;s26;;s39;;s41;;s43;s27s36s37;s11d16;s24s25;s22s23s35;s17s27;s26s39;d22;d23;d24;d25;d26;d27;s18s38;s19s41;s40s43;s42s44;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s49;s50;/rC:20.3774,-3.0535,0;21.3831,-3.0527,0;.8707,1.5185,0;6.844,-7.3127,0;19.8702,-3.9221,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;21.8765,-3.929,0;21.3686,-4.7987,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;20.3686,-4.7898,0;7.864,-5.5863,0;;8.3643,-6.4581,0;22.8604,-4.1435,0;22.0387,-5.5505,0;26.4482,-5.6887,0;25.1158,-6.7999,0;17.8638,-5.6419,0;4.8614,-5.5622,0;25.8044,-4.9167,0;24.8196,-5.0903,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;24.472,-6.028,0;3.8763,-3.8038,0;3.8529,-6.5537,0;18.8638,-5.6474,0;16.3687,-4.7675,0;15.3687,-4.762,0;9.3688,-4.7286,0;10.3688,-4.7342,0;13.3687,-4.7508,0;12.3687,-4.7453,0;3.8614,-5.5537,0;2.6125,1.5125,0;26.1072,-6.6342,0;22.9608,-5.1455,0;5.354,-6.4324,0;17.3686,-4.7731,0;23.6069,-3.4781,0;21.8258,-6.5276,0;27.433,-5.5151,0;24.7682,-7.7376,0;17.359,-6.5051,0;5.3687,-4.7005,0;19.8638,-5.653,0;8.3688,-4.723,0;14.3687,-4.7564,0;11.3687,-4.7397,0;-.8653,-.5013,0;9.3642,-6.4666,0;20.1283,-2.62,0;21.6352,-2.6209,0;.8707,2.0185,0;6.5897,-7.7432,0;19.3702,-3.9203,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;25.6339,-4.4467,0;26.2379,-4.6676,0;24.3275,-5.0015,0;24.8206,-4.5903,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;24.1491,-6.4097,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;18.861,-6.1474,0;18.8666,-5.1474,0;16.3659,-5.2675,0;16.3714,-4.2675,0;15.3715,-4.262,0;15.3659,-5.2619,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3715,-4.2453,0;12.3659,-5.2453,0;3.3614,-5.5494,0;26.4274,-7.0182,0;5.1003,-6.8633,0;17.621,-4.3415,0;
Duplicates	CHEMBL5195076_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195076_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195076_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195076_s0.sdf