CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199570_s0_p7 (2542548)

Formula C₄₅H₄₇N₁₀O₆

MW 823.93

InChIKey CLELQLGWUGGFCQ-COAUSHTCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 16

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.5

logP 5.27538

PSA 201.38

MR 242.158

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.50753

PM7_Total_Energy_ev -9788.63414

PM7_Electronic_Energy_ev -109510.28122

PM7_Dipole_Debye 24.23194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 809.68

PM7_COSMO_Volue_cubic_ang 967.69

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 6.017

PM7_Global_Hardness_ev 3.0085

PM7_Global_Softness_ev 0.33239155725444575

PM7_Chemical_Potential_ev -7.1715

PM7_Electronigativity_ev 7.1715

PM7_Back_Donation_Energy_ev -0.752125

PM7_Electrophilicity_ev 8.547517409007812

OPENEYE_Name 2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-ium-1-yl]-~{N}-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]acetamide

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CC(=O)Nc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)C(=O)NCc8ccccc8

Canonical_SMILES N#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)N1CC[N@H+](CC1)CC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1

InChI 1/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/p+1/fC45H47N10O6/h48-52H/q+1

InChI_3D 1S/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/p+1/t31-,33-,37-/m1/s1

AuxInfo 1/1/N:2,3,4,5,8,9,7,12,6,33,34,35,36,10,11,13,14,32,15,31,39,40,37,38,1,44,16,45,20,17,42,21,43,22,18,23,41,24,27,29,19,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(5,6)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;;;s5;d10;s11;d6;;s1s6d16;s7;d18;d8s9;s10d11;s13d14;d12s19;s15;s18;s19;;;;;s27;s31;;;s33;s34;;;s37;s38;s28s32;s33s34;s35s36;s20;s29;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s45;s23s29;s24s42;s30s44;s22s30s43;d25;d26;d27;d28;d29;d30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s51;/rC:6.4626,-19.1614,0;9.6325,-9.1169,0;8.9909,-8.3499,0;9.2945,-10.0581,0;;6.1457,-17.4578,0;.868,.5079,0;8.0012,-8.5258,0;8.3048,-10.234,0;1.5942,-8.9957,0;2.9217,-7.8787,0;0,-1.0058,0;2.2413,-9.7649,0;3.5689,-8.6478,0;5.4995,-16.6946,0;4.8245,-18.5827,0;5.8132,-18.401,0;1.736,0,0;1.736,-1.0071,0;7.6531,-9.4687,0;1.9376,-8.0565,0;3.232,-9.5948,0;.868,-1.5037,0;4.5109,-16.8763,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;5.3433,-10.7589,0;5.626,1.128,0;4.863,.4815,0;5.0988,-13.6996,0;3.4704,-14.2985,0;4.7518,-12.7562,0;3.1234,-13.3551,0;1.6371,-6.3521,0;.3097,-7.4691,0;.99,-5.5831,0;-.3374,-6.7,0;5.0358,-.5035,0;4.4563,-14.466,0;3.7624,-12.5791,0;6.6686,-9.6437,0;.0006,-4.0032,0;7.112,-19.9218,0;4.1684,-17.8213,0;6.7536,-.2023,0;1.2938,-7.2914,0;3.2858,-.5036,0;-.0004,-5.7532,0;.8674,-2.5037,0;3.8648,-16.113,0;5.684,-9.8187,0;4.3587,-10.9339,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;5.9871,-11.524,0;10.1248,-9.0294,0;9.162,-7.88,0;9.617,-10.4402,0;-.4337,.2487,0;6.6374,-17.3674,0;.868,1.0079,0;7.6804,-8.1422,0;8.1358,-10.7046,0;1.1017,-9.0825,0;3.0914,-7.4083,0;-.4327,-1.2564,0;2.0696,-10.2344,0;4.0609,-8.5589,0;5.6678,-16.2237,0;4.6583,-19.0543,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;5.4207,-14.0822,0;5.5312,-13.4486,0;2.9784,-14.3874,0;3.473,-14.7985,0;5.2441,-12.6687,0;4.7521,-12.2562,0;2.7993,-12.9744,0;2.6918,-13.6073,0;2.07,-6.6024,0;1.9584,-5.969,0;-.1227,-7.7201,0;.4822,-7.9384,0;1.4232,-5.3333,0;.8202,-5.1128,0;-.7717,-6.4523,0;-.6575,-7.0841,0;4.9495,-.996,0;4.8899,-14.715,0;3.3281,-12.3314,0;6.5811,-9.1514,0;6.7561,-10.136,0;-.4994,-4.0029,0;.5006,-4.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;3.3728,-16.202,0;5.3621,-9.4361,0;-.4931,-5.668,0;

Duplicates CHEMBL5199570_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p7.sdf

Formula	C₄₅H₄₇N₁₀O₆
MW	823.93
InChIKey	CLELQLGWUGGFCQ-COAUSHTCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	16
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.5
logP	5.27538
PSA	201.38
MR	242.158
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.50753
PM7_Total_Energy_ev	-9788.63414
PM7_Electronic_Energy_ev	-109510.28122
PM7_Dipole_Debye	24.23194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	809.68
PM7_COSMO_Volue_cubic_ang	967.69
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	6.017
PM7_Global_Hardness_ev	3.0085
PM7_Global_Softness_ev	0.33239155725444575
PM7_Chemical_Potential_ev	-7.1715
PM7_Electronigativity_ev	7.1715
PM7_Back_Donation_Energy_ev	-0.752125
PM7_Electrophilicity_ev	8.547517409007812
OPENEYE_Name	2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-ium-1-yl]-~{N}-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]acetamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CC(=O)Nc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)C(=O)NCc8ccccc8
Canonical_SMILES	N#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)N1CC[N@H+](CC1)CC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/p+1/fC45H47N10O6/h48-52H/q+1
InChI_3D	1S/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/p+1/t31-,33-,37-/m1/s1
AuxInfo	1/1/N:2,3,4,5,8,9,7,12,6,33,34,35,36,10,11,13,14,32,15,31,39,40,37,38,1,44,16,45,20,17,42,21,43,22,18,23,41,24,27,29,19,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(5,6)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;;;s5;d10;s11;d6;;s1s6d16;s7;d18;d8s9;s10d11;s13d14;d12s19;s15;s18;s19;;;;;s27;s31;;;s33;s34;;;s37;s38;s28s32;s33s34;s35s36;s20;s29;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s45;s23s29;s24s42;s30s44;s22s30s43;d25;d26;d27;d28;d29;d30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s51;/rC:6.4626,-19.1614,0;9.6325,-9.1169,0;8.9909,-8.3499,0;9.2945,-10.0581,0;;6.1457,-17.4578,0;.868,.5079,0;8.0012,-8.5258,0;8.3048,-10.234,0;1.5942,-8.9957,0;2.9217,-7.8787,0;0,-1.0058,0;2.2413,-9.7649,0;3.5689,-8.6478,0;5.4995,-16.6946,0;4.8245,-18.5827,0;5.8132,-18.401,0;1.736,0,0;1.736,-1.0071,0;7.6531,-9.4687,0;1.9376,-8.0565,0;3.232,-9.5948,0;.868,-1.5037,0;4.5109,-16.8763,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;5.3433,-10.7589,0;5.626,1.128,0;4.863,.4815,0;5.0988,-13.6996,0;3.4704,-14.2985,0;4.7518,-12.7562,0;3.1234,-13.3551,0;1.6371,-6.3521,0;.3097,-7.4691,0;.99,-5.5831,0;-.3374,-6.7,0;5.0358,-.5035,0;4.4563,-14.466,0;3.7624,-12.5791,0;6.6686,-9.6437,0;.0006,-4.0032,0;7.112,-19.9218,0;4.1684,-17.8213,0;6.7536,-.2023,0;1.2938,-7.2914,0;3.2858,-.5036,0;-.0004,-5.7532,0;.8674,-2.5037,0;3.8648,-16.113,0;5.684,-9.8187,0;4.3587,-10.9339,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;5.9871,-11.524,0;10.1248,-9.0294,0;9.162,-7.88,0;9.617,-10.4402,0;-.4337,.2487,0;6.6374,-17.3674,0;.868,1.0079,0;7.6804,-8.1422,0;8.1358,-10.7046,0;1.1017,-9.0825,0;3.0914,-7.4083,0;-.4327,-1.2564,0;2.0696,-10.2344,0;4.0609,-8.5589,0;5.6678,-16.2237,0;4.6583,-19.0543,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;5.4207,-14.0822,0;5.5312,-13.4486,0;2.9784,-14.3874,0;3.473,-14.7985,0;5.2441,-12.6687,0;4.7521,-12.2562,0;2.7993,-12.9744,0;2.6918,-13.6073,0;2.07,-6.6024,0;1.9584,-5.969,0;-.1227,-7.7201,0;.4822,-7.9384,0;1.4232,-5.3333,0;.8202,-5.1128,0;-.7717,-6.4523,0;-.6575,-7.0841,0;4.9495,-.996,0;4.8899,-14.715,0;3.3281,-12.3314,0;6.5811,-9.1514,0;6.7561,-10.136,0;-.4994,-4.0029,0;.5006,-4.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;3.3728,-16.202,0;5.3621,-9.4361,0;-.4931,-5.668,0;
Duplicates	CHEMBL5199570_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p7.sdf