CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193459_s0 (2535957)

Formula C₄₅H₄₈N₁₀O₅

MW 808.94

InChIKey IEQQOSUYADIJKS-YHCNAXBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 60

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.16

logP 5.42098

PSA 183.11

MR 240.773

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.62197

PM7_Total_Energy_ev -9513.47991

PM7_Electronic_Energy_ev -104833.53776

PM7_Dipole_Debye 8.7851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 811.42

PM7_COSMO_Volue_cubic_ang 958.03

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 2.5411663132785582

OPENEYE_Name 3-benzyl-1-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]-1-[4-[4-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-3-oxo-isoindolin-5-yl]amino]acetyl]piperazin-1-yl]phenyl]urea

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)C(=O)CNc5ccc6c(c5)C(=O)N(C6)C7C(=O)NC(=O)CC7)C(=O)NCc8ccccc8

Canonical_SMILES N#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)N1CCN(CC1)C(=O)CNc1ccc2c(c1)C(=O)N(C2)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1

InChI 1/C45H48N10O5/c46-25-31-6-18-40(48-27-31)50-33-9-11-36(12-10-33)55(45(60)49-26-30-4-2-1-3-5-30)37-15-13-35(14-16-37)52-20-22-53(23-21-52)42(57)28-47-34-8-7-32-29-54(44(59)38(32)24-34)39-17-19-41(56)51-43(39)58/h1-8,13-16,18,24,27,33,36,39,47H,9-12,17,19-23,26,28-29H2,(H,48,50)(H,49,60)(H,51,56,58)/f/h49-51H

InChI_3D 1S/C45H48N10O5/c46-25-31-6-18-40(48-27-31)50-33-9-11-36(12-10-33)55(45(60)49-26-30-4-2-1-3-5-30)37-15-13-35(14-16-37)52-20-22-53(23-21-52)42(57)28-47-34-8-7-32-29-54(44(59)38(32)24-34)39-17-19-41(56)51-43(39)58/h1-8,13-16,18,24,27,33,36,39,47H,9-12,17,19-23,26,28-29H2,(H,48,50)(H,49,60)(H,51,56,58)/t33-,36-,39-/m0/s1

AuxInfo 1/1/N:2,3,4,7,8,5,6,11,33,34,35,36,9,10,12,13,32,14,31,37,38,39,40,15,1,44,16,45,30,20,17,19,42,23,21,43,22,18,41,24,26,28,27,25,29,46,52,47,54,53,48,49,51,50,55,57,59,58,56,60/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d6;d9;s10;d5;;;s1s5d16;s15;s6d18;d7s8;s9d10;s12d13;s11d15;s14;s18;;;;;s19;s26;s31;;;s33;s34;;;s37;s38;s27s32;s33s34;s35s36;s20;s28;t1;s16d24;s26s27;s21s37s38;s25s30s41;s28s39s40;s23s45;s24s42;s29s44;s22s29s43;d25;d26;d27;d28;d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s44;s45;s45;s48;s52;s53;s54;/rC:14.3421,-8.0027,0;5.0142,-12.8945,0;4.146,-12.3982,0;5.881,-12.3958,0;12.6093,-7.9912,0;.868,.5079,0;4.1446,-11.393,0;5.8796,-11.3906,0;3.4771,-5.0035,0;2.6117,-6.5073,0;;4.3483,-5.5049,0;3.483,-7.0087,0;11.7441,-7.4898,0;.868,-1.5037,0;13.4836,-6.4924,0;13.4791,-7.4976,0;1.736,-1.0071,0;1.736,0,0;5.0113,-10.8841,0;2.6132,-5.5072,0;4.3557,-6.51,0;0,-1.0058,0;11.7486,-6.4846,0;2.6938,-1.3184,0;6.5714,-1.793,0;5.981,-.1615,0;-.8625,-3.507,0;5.8739,-8.3829,0;2.6938,.311,0;5.6261,-2.135,0;4.8632,-1.4885,0;8.7254,-7.6235,0;9.0277,-5.9151,0;7.7356,-7.4484,0;8.0378,-5.74,0;.8826,-5.5121,0;1.7479,-4.0085,0;.0114,-5.0107,0;.8767,-3.5071,0;5.0358,-.5035,0;9.3664,-6.856,0;7.3868,-6.5058,0;5.0099,-9.8841,0;-.8639,-2.507,0;15.2051,-8.5078,0;12.6183,-5.9808,0;6.7536,-.8045,0;1.7465,-5.0085,0;3.2858,-.5036,0;.0042,-4.0058,0;-.8653,-1.507,0;10.8833,-5.9833,0;5.0085,-8.8841,0;5.8725,-7.3829,0;3.0028,-2.2695,0;7.3343,-2.4394,0;6.1536,.8235,0;-1.7278,-4.0082,0;6.7406,-8.8817,0;5.0149,-13.3945,0;3.7137,-12.6494,0;6.314,-12.6458,0;12.6071,-8.4912,0;.868,1.0079,0;3.7105,-11.1449,0;6.313,-11.1412,0;3.4757,-4.5035,0;2.1787,-6.7573,0;-.4337,.2487,0;4.7803,-5.253,0;3.4822,-7.5087,0;11.3103,-7.7385,0;.8677,-2.0037,0;13.9184,-6.2456,0;2.4905,.7678,0;3.1268,.561,0;5.2419,-2.4549,0;5.8749,-2.5687,0;4.3935,-1.3171,0;4.6119,-1.9208,0;9.1588,-7.8729,0;8.5546,-8.0935,0;9.0284,-5.4151,0;9.5203,-5.8295,0;7.7363,-7.9484,0;7.2435,-7.5369,0;7.606,-5.488,0;8.21,-5.2705,0;1.2052,-5.894,0;.5621,-5.8958,0;1.9186,-3.5385,0;2.2402,-4.0955,0;-.158,-5.4811,0;-.4814,-4.9265,0;.5563,-3.1233,0;1.1983,-3.1243,0;4.9494,-.011,0;9.688,-7.2389,0;7.0664,-6.1219,0;4.5099,-9.8848,0;5.5099,-9.8834,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;7.2238,-.6343,0;-1.2987,-1.2576,0;10.8841,-5.4833,0;4.5752,-8.6347,0;

Duplicates CHEMBL5193459_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193459_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193459_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193459_s0.sdf

Formula	C₄₅H₄₈N₁₀O₅
MW	808.94
InChIKey	IEQQOSUYADIJKS-YHCNAXBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	60
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.16
logP	5.42098
PSA	183.11
MR	240.773
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.62197
PM7_Total_Energy_ev	-9513.47991
PM7_Electronic_Energy_ev	-104833.53776
PM7_Dipole_Debye	8.7851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	811.42
PM7_COSMO_Volue_cubic_ang	958.03
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	2.5411663132785582
OPENEYE_Name	3-benzyl-1-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]-1-[4-[4-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-3-oxo-isoindolin-5-yl]amino]acetyl]piperazin-1-yl]phenyl]urea
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)C(=O)CNc5ccc6c(c5)C(=O)N(C6)C7C(=O)NC(=O)CC7)C(=O)NCc8ccccc8
Canonical_SMILES	N#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)N1CCN(CC1)C(=O)CNc1ccc2c(c1)C(=O)N(C2)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C45H48N10O5/c46-25-31-6-18-40(48-27-31)50-33-9-11-36(12-10-33)55(45(60)49-26-30-4-2-1-3-5-30)37-15-13-35(14-16-37)52-20-22-53(23-21-52)42(57)28-47-34-8-7-32-29-54(44(59)38(32)24-34)39-17-19-41(56)51-43(39)58/h1-8,13-16,18,24,27,33,36,39,47H,9-12,17,19-23,26,28-29H2,(H,48,50)(H,49,60)(H,51,56,58)/f/h49-51H
InChI_3D	1S/C45H48N10O5/c46-25-31-6-18-40(48-27-31)50-33-9-11-36(12-10-33)55(45(60)49-26-30-4-2-1-3-5-30)37-15-13-35(14-16-37)52-20-22-53(23-21-52)42(57)28-47-34-8-7-32-29-54(44(59)38(32)24-34)39-17-19-41(56)51-43(39)58/h1-8,13-16,18,24,27,33,36,39,47H,9-12,17,19-23,26,28-29H2,(H,48,50)(H,49,60)(H,51,56,58)/t33-,36-,39-/m0/s1
AuxInfo	1/1/N:2,3,4,7,8,5,6,11,33,34,35,36,9,10,12,13,32,14,31,37,38,39,40,15,1,44,16,45,30,20,17,19,42,23,21,43,22,18,41,24,26,28,27,25,29,46,52,47,54,53,48,49,51,50,55,57,59,58,56,60/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d6;d9;s10;d5;;;s1s5d16;s15;s6d18;d7s8;s9d10;s12d13;s11d15;s14;s18;;;;;s19;s26;s31;;;s33;s34;;;s37;s38;s27s32;s33s34;s35s36;s20;s28;t1;s16d24;s26s27;s21s37s38;s25s30s41;s28s39s40;s23s45;s24s42;s29s44;s22s29s43;d25;d26;d27;d28;d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s44;s45;s45;s48;s52;s53;s54;/rC:14.3421,-8.0027,0;5.0142,-12.8945,0;4.146,-12.3982,0;5.881,-12.3958,0;12.6093,-7.9912,0;.868,.5079,0;4.1446,-11.393,0;5.8796,-11.3906,0;3.4771,-5.0035,0;2.6117,-6.5073,0;;4.3483,-5.5049,0;3.483,-7.0087,0;11.7441,-7.4898,0;.868,-1.5037,0;13.4836,-6.4924,0;13.4791,-7.4976,0;1.736,-1.0071,0;1.736,0,0;5.0113,-10.8841,0;2.6132,-5.5072,0;4.3557,-6.51,0;0,-1.0058,0;11.7486,-6.4846,0;2.6938,-1.3184,0;6.5714,-1.793,0;5.981,-.1615,0;-.8625,-3.507,0;5.8739,-8.3829,0;2.6938,.311,0;5.6261,-2.135,0;4.8632,-1.4885,0;8.7254,-7.6235,0;9.0277,-5.9151,0;7.7356,-7.4484,0;8.0378,-5.74,0;.8826,-5.5121,0;1.7479,-4.0085,0;.0114,-5.0107,0;.8767,-3.5071,0;5.0358,-.5035,0;9.3664,-6.856,0;7.3868,-6.5058,0;5.0099,-9.8841,0;-.8639,-2.507,0;15.2051,-8.5078,0;12.6183,-5.9808,0;6.7536,-.8045,0;1.7465,-5.0085,0;3.2858,-.5036,0;.0042,-4.0058,0;-.8653,-1.507,0;10.8833,-5.9833,0;5.0085,-8.8841,0;5.8725,-7.3829,0;3.0028,-2.2695,0;7.3343,-2.4394,0;6.1536,.8235,0;-1.7278,-4.0082,0;6.7406,-8.8817,0;5.0149,-13.3945,0;3.7137,-12.6494,0;6.314,-12.6458,0;12.6071,-8.4912,0;.868,1.0079,0;3.7105,-11.1449,0;6.313,-11.1412,0;3.4757,-4.5035,0;2.1787,-6.7573,0;-.4337,.2487,0;4.7803,-5.253,0;3.4822,-7.5087,0;11.3103,-7.7385,0;.8677,-2.0037,0;13.9184,-6.2456,0;2.4905,.7678,0;3.1268,.561,0;5.2419,-2.4549,0;5.8749,-2.5687,0;4.3935,-1.3171,0;4.6119,-1.9208,0;9.1588,-7.8729,0;8.5546,-8.0935,0;9.0284,-5.4151,0;9.5203,-5.8295,0;7.7363,-7.9484,0;7.2435,-7.5369,0;7.606,-5.488,0;8.21,-5.2705,0;1.2052,-5.894,0;.5621,-5.8958,0;1.9186,-3.5385,0;2.2402,-4.0955,0;-.158,-5.4811,0;-.4814,-4.9265,0;.5563,-3.1233,0;1.1983,-3.1243,0;4.9494,-.011,0;9.688,-7.2389,0;7.0664,-6.1219,0;4.5099,-9.8848,0;5.5099,-9.8834,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;7.2238,-.6343,0;-1.2987,-1.2576,0;10.8841,-5.4833,0;4.5752,-8.6347,0;
Duplicates	CHEMBL5193459_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193459_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193459_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193459_s0.sdf