CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198964_s0 (2541921)

Formula C₄₅H₄₉ClN₆O₇

MW 821.37

InChIKey ABJNHNWUFPUUNP-GRNVIRBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 114

Rotat_Bonds 16

Unbranched_Chain 9

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 7.03

logP 7.30188

PSA 178.01

MR 233.034

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.89466

PM7_Total_Energy_ev -9640.60752

PM7_Electronic_Energy_ev -123031.72065

PM7_Dipole_Debye 9.16969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 720.5

PM7_COSMO_Volue_cubic_ang 1002.46

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 3.392441214122086

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[8-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]octyl]-3-oxo-isoindoline-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)C(=O)N(C4)CCCCCCCCNc5cccc6c5C(=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)CCCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C45H49ClN6O7/c1-44(2)42(45(3,4)43(44)59-29-17-16-27(24-47)32(46)23-29)50-37(54)26-14-15-28-25-51(39(56)31(28)22-26)21-10-8-6-5-7-9-20-48-33-13-11-12-30-36(33)41(58)52(40(30)57)34-18-19-35(53)49-38(34)55/h11-17,22-23,34,42-43,48H,5-10,18-21,25H2,1-4H3,(H,50,54)(H,49,53,55)/f/h49-50H

InChI_3D 1S/C45H49ClN6O7/c1-44(2)42(45(3,4)43(44)59-29-17-16-27(24-47)32(46)23-29)50-37(54)26-14-15-28-25-51(39(56)31(28)22-26)21-10-8-6-5-7-9-20-48-33-13-11-12-30-36(33)41(58)52(40(30)57)34-18-19-35(53)49-38(34)55/h11-17,22-23,34,42-43,48H,5-10,18-21,25H2,1-4H3,(H,50,54)(H,49,53,55)/t34-,42-,43-/m1/s1

AuxInfo 1/1/N:34,35,36,37,39,38,41,40,43,42,2,4,7,5,6,3,8,28,27,45,44,9,10,1,26,15,11,16,18,12,13,19,17,29,23,14,25,24,21,20,22,30,31,32,33,59,46,50,47,51,49,48,55,57,56,53,52,54,58/E:(1,2,3,4)(44,45)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;t1;s23s24;s20s22s29;s21s26s44;s17s45;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;s45;s45;s47;s50;s51;/rC:19.4914,-13.4708,0;;17.9859,-14.3334,0;.868,.5079,0;11.7555,-8.9664,0;11.2582,-8.0923,0;0,-1.0058,0;16.9859,-14.3271,0;10.2515,-9.8339,0;16.9918,-12.592,0;18.4914,-13.4645,0;1.736,0,0;9.7485,-8.9696,0;1.736,-1.0071,0;11.2521,-9.8372,0;10.2525,-8.0977,0;.868,-1.5037,0;16.4863,-13.4608,0;17.9969,-12.5894,0;2.6938,.311,0;8.7635,-8.7598,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;11.7505,-10.7042,0;9.5789,-7.3491,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;13.6226,-12.2233,0;14.9879,-12.5919,0;14.4896,-11.725,0;14.1209,-13.0903,0;16.0068,-10.8529,0;13.9912,-10.858,0;12.6037,-13.9624,0;14.9931,-14.6075,0;5.1957,-5.7561,0;4.33,-5.2557,0;6.0615,-6.2566,0;3.4642,-4.7552,0;6.9272,-6.7571,0;2.5985,-4.2547,0;7.793,-7.2576,0;1.7328,-3.7542,0;20.4914,-13.4772,0;6.7536,-.2023,0;3.2858,-.5036,0;8.6587,-7.7581,0;.867,-3.2537,0;12.7505,-10.7061,0;3.0029,1.262,0;8.02,-9.4286,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;11.2488,-11.5693,0;15.4863,-13.4589,0;18.4998,-11.7251,0;-.4337,.2487,0;18.2338,-14.7676,0;.868,1.0079,0;12.2555,-8.9681,0;11.5084,-7.6594,0;-.4327,-1.2564,0;16.7344,-14.7593,0;10.0015,-10.2669,0;16.742,-12.1589,0;9.9835,-7.0554,0;9.3291,-6.9159,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;13.1891,-12.4725,0;15.4214,-12.3428,0;16.256,-11.2863,0;15.7576,-10.4194,0;16.4403,-10.6037,0;14.4247,-10.6088,0;13.5577,-11.1072,0;13.7421,-10.4245,0;12.3546,-13.5289,0;12.8529,-14.3959,0;12.1702,-14.2116,0;14.5596,-14.8567,0;15.4265,-14.3583,0;15.2422,-15.041,0;4.9455,-6.189,0;5.446,-5.3233,0;4.0797,-5.6885,0;4.5802,-4.8228,0;5.8112,-6.6895,0;6.3117,-5.8238,0;3.214,-5.188,0;3.7145,-4.3223,0;6.677,-7.19,0;7.1775,-6.3242,0;2.3483,-4.6875,0;2.8487,-3.8218,0;7.5427,-7.6905,0;8.0432,-6.8247,0;1.4825,-4.1871,0;1.983,-3.3213,0;7.2238,-.3724,0;.4339,-3.5035,0;13.0013,-10.2736,0;

Duplicates CHEMBL5198964_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198964_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198964_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198964_s0.sdf

Formula	C₄₅H₄₉ClN₆O₇
MW	821.37
InChIKey	ABJNHNWUFPUUNP-GRNVIRBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	114
Rotat_Bonds	16
Unbranched_Chain	9
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	7.03
logP	7.30188
PSA	178.01
MR	233.034
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.89466
PM7_Total_Energy_ev	-9640.60752
PM7_Electronic_Energy_ev	-123031.72065
PM7_Dipole_Debye	9.16969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	720.5
PM7_COSMO_Volue_cubic_ang	1002.46
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	3.392441214122086
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[8-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]octyl]-3-oxo-isoindoline-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)C(=O)N(C4)CCCCCCCCNc5cccc6c5C(=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)CCCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C45H49ClN6O7/c1-44(2)42(45(3,4)43(44)59-29-17-16-27(24-47)32(46)23-29)50-37(54)26-14-15-28-25-51(39(56)31(28)22-26)21-10-8-6-5-7-9-20-48-33-13-11-12-30-36(33)41(58)52(40(30)57)34-18-19-35(53)49-38(34)55/h11-17,22-23,34,42-43,48H,5-10,18-21,25H2,1-4H3,(H,50,54)(H,49,53,55)/f/h49-50H
InChI_3D	1S/C45H49ClN6O7/c1-44(2)42(45(3,4)43(44)59-29-17-16-27(24-47)32(46)23-29)50-37(54)26-14-15-28-25-51(39(56)31(28)22-26)21-10-8-6-5-7-9-20-48-33-13-11-12-30-36(33)41(58)52(40(30)57)34-18-19-35(53)49-38(34)55/h11-17,22-23,34,42-43,48H,5-10,18-21,25H2,1-4H3,(H,50,54)(H,49,53,55)/t34-,42-,43-/m1/s1
AuxInfo	1/1/N:34,35,36,37,39,38,41,40,43,42,2,4,7,5,6,3,8,28,27,45,44,9,10,1,26,15,11,16,18,12,13,19,17,29,23,14,25,24,21,20,22,30,31,32,33,59,46,50,47,51,49,48,55,57,56,53,52,54,58/E:(1,2,3,4)(44,45)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;t1;s23s24;s20s22s29;s21s26s44;s17s45;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;s45;s45;s47;s50;s51;/rC:19.4914,-13.4708,0;;17.9859,-14.3334,0;.868,.5079,0;11.7555,-8.9664,0;11.2582,-8.0923,0;0,-1.0058,0;16.9859,-14.3271,0;10.2515,-9.8339,0;16.9918,-12.592,0;18.4914,-13.4645,0;1.736,0,0;9.7485,-8.9696,0;1.736,-1.0071,0;11.2521,-9.8372,0;10.2525,-8.0977,0;.868,-1.5037,0;16.4863,-13.4608,0;17.9969,-12.5894,0;2.6938,.311,0;8.7635,-8.7598,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;11.7505,-10.7042,0;9.5789,-7.3491,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;13.6226,-12.2233,0;14.9879,-12.5919,0;14.4896,-11.725,0;14.1209,-13.0903,0;16.0068,-10.8529,0;13.9912,-10.858,0;12.6037,-13.9624,0;14.9931,-14.6075,0;5.1957,-5.7561,0;4.33,-5.2557,0;6.0615,-6.2566,0;3.4642,-4.7552,0;6.9272,-6.7571,0;2.5985,-4.2547,0;7.793,-7.2576,0;1.7328,-3.7542,0;20.4914,-13.4772,0;6.7536,-.2023,0;3.2858,-.5036,0;8.6587,-7.7581,0;.867,-3.2537,0;12.7505,-10.7061,0;3.0029,1.262,0;8.02,-9.4286,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;11.2488,-11.5693,0;15.4863,-13.4589,0;18.4998,-11.7251,0;-.4337,.2487,0;18.2338,-14.7676,0;.868,1.0079,0;12.2555,-8.9681,0;11.5084,-7.6594,0;-.4327,-1.2564,0;16.7344,-14.7593,0;10.0015,-10.2669,0;16.742,-12.1589,0;9.9835,-7.0554,0;9.3291,-6.9159,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;13.1891,-12.4725,0;15.4214,-12.3428,0;16.256,-11.2863,0;15.7576,-10.4194,0;16.4403,-10.6037,0;14.4247,-10.6088,0;13.5577,-11.1072,0;13.7421,-10.4245,0;12.3546,-13.5289,0;12.8529,-14.3959,0;12.1702,-14.2116,0;14.5596,-14.8567,0;15.4265,-14.3583,0;15.2422,-15.041,0;4.9455,-6.189,0;5.446,-5.3233,0;4.0797,-5.6885,0;4.5802,-4.8228,0;5.8112,-6.6895,0;6.3117,-5.8238,0;3.214,-5.188,0;3.7145,-4.3223,0;6.677,-7.19,0;7.1775,-6.3242,0;2.3483,-4.6875,0;2.8487,-3.8218,0;7.5427,-7.6905,0;8.0432,-6.8247,0;1.4825,-4.1871,0;1.983,-3.3213,0;7.2238,-.3724,0;.4339,-3.5035,0;13.0013,-10.2736,0;
Duplicates	CHEMBL5198964_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198964_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198964_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198964_s0.sdf