CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186403_s0_p7 (2528256)

Formula C₄₅H₄₇N₁₀O₆

MW 823.93

InChIKey RAQFFJNNGHFOJQ-COAUSHTCNA-O

Entry_Date 2023-09-01

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 3.16

logP 5.27538

PSA 201.38

MR 242.158

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.37889

PM7_Total_Energy_ev -9788.3494

PM7_Electronic_Energy_ev -108315.75083

PM7_Dipole_Debye 27.00222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 812.08

PM7_COSMO_Volue_cubic_ang 967.15

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 5.901

PM7_Global_Hardness_ev 2.9505

PM7_Global_Softness_ev 0.3389256058295204

PM7_Chemical_Potential_ev -7.2365

PM7_Electronigativity_ev 7.2365

PM7_Back_Donation_Energy_ev -0.737625

PM7_Electrophilicity_ev 8.87424711913235

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

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CC(=O)Nc5ccc6c(c5)C(=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)Nc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1

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

InChI_3D 1S/C45H46N10O6/c46-25-30-6-18-39(47-27-30)49-31-7-10-34(11-8-31)54(45(61)48-26-29-4-2-1-3-5-29)35-14-12-33(13-15-35)53-22-20-52(21-23-53)28-41(57)50-32-9-16-36-37(24-32)44(60)55(43(36)59)38-17-19-40(56)51-42(38)58/h1-6,9,12-16,18,24,27,31,34,38H,7-8,10-11,17,19-23,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/p+1/t31-,34-,38-/m0/s1

AuxInfo 1/1/N:2,3,4,7,8,5,33,34,11,35,36,9,10,12,13,6,32,14,31,39,40,37,38,15,1,44,16,45,20,17,42,23,21,43,22,18,19,41,24,27,29,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d6;d9;s10;d5;;;s1s5d16;s6;s15d18;d7s8;s9d10;s12d13;s11d15;s14;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:-18.086,-5.0047,0;-10.9787,2.7687,0;-9.9934,2.5974,0;-11.6241,2.0048,0;-16.4527,-4.4261,0;.868,.5079,0;-9.6501,1.6526,0;-11.2808,1.0601,0;-6.8487,-4.1287,0;-6.5466,-2.4202,0;;-7.8386,-3.9536,0;-7.5364,-2.2451,0;-15.4684,-4.6032,0;.868,-1.5037,0;-16.7648,-6.1329,0;-17.1026,-5.1861,0;1.736,0,0;1.736,-1.0071,0;-10.2921,.8792,0;-6.2078,-3.3611,0;-8.1874,-3.0109,0;0,-1.0058,0;-15.1307,-5.5499,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-.8639,-2.507,0;-10.2522,-1.7663,0;5.626,1.128,0;4.863,.4815,0;-12.6753,-3.4504,0;-12.3783,-5.1598,0;-11.685,-3.2784,0;-11.388,-4.9877,0;-4.582,-2.7678,0;-4.8841,-4.4761,0;-3.5922,-2.9428,0;-3.8944,-4.6511,0;5.0358,-.5035,0;-13.017,-4.3903,0;-11.0363,-4.0461,0;-9.9505,-.0607,0;-1.7292,-3.0082,0;-19.0694,-4.8233,0;-15.7772,-6.3196,0;6.7536,-.2023,0;-5.223,-3.5352,0;3.2858,-.5036,0;-3.2436,-3.8853,0;-.8653,-1.507,0;-14.1465,-5.727,0;-9.609,-1.0006,0;-9.9107,-2.7062,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;.0028,-3.0058,0;-11.2369,-1.5921,0;-11.1494,3.2386,0;-9.6724,2.9807,0;-12.1163,2.0926,0;-16.6207,-3.9551,0;.868,1.0079,0;-9.1575,1.567,0;-11.6035,.6782,0;-6.6773,-4.5984,0;-6.2244,-2.0378,0;-.4337,.2487,0;-8.159,-4.3374,0;-7.7058,-1.7747,0;-15.1451,-4.2217,0;.8677,-2.0037,0;-17.0898,-6.5129,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-13.1677,-3.3633,0;-12.6746,-2.9504,0;-12.2089,-5.6303,0;-12.8124,-5.4079,0;-11.8557,-2.8084,0;-11.2523,-3.0277,0;-10.8961,-5.0777,0;-11.3902,-5.4877,0;-5.0153,-2.5183,0;-4.4112,-2.2979,0;-4.8848,-4.9761,0;-5.3767,-4.5617,0;-3.5929,-2.4428,0;-3.1001,-2.8544,0;-3.4625,-4.903,0;-4.0665,-5.1205,0;4.9495,-.996,0;-13.4496,-4.1396,0;-10.6044,-4.2981,0;-9.4806,.1101,0;-10.4205,-.2315,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;7.2238,-.3724,0;-1.2987,-1.2576,0;-13.9771,-6.1974,0;-9.1167,-1.0877,0;-2.9231,-4.2692,0;

Duplicates CHEMBL5186403_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p7.sdf

Formula	C₄₅H₄₇N₁₀O₆
MW	823.93
InChIKey	RAQFFJNNGHFOJQ-COAUSHTCNA-O
Entry_Date	2023-09-01
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	3.16
logP	5.27538
PSA	201.38
MR	242.158
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.37889
PM7_Total_Energy_ev	-9788.3494
PM7_Electronic_Energy_ev	-108315.75083
PM7_Dipole_Debye	27.00222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	812.08
PM7_COSMO_Volue_cubic_ang	967.15
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	5.901
PM7_Global_Hardness_ev	2.9505
PM7_Global_Softness_ev	0.3389256058295204
PM7_Chemical_Potential_ev	-7.2365
PM7_Electronigativity_ev	7.2365
PM7_Back_Donation_Energy_ev	-0.737625
PM7_Electrophilicity_ev	8.87424711913235
OPENEYE_Name	2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-ium-1-yl]-~{N}-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]acetamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CC(=O)Nc5ccc6c(c5)C(=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)Nc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C45H46N10O6/c46-25-30-6-18-39(47-27-30)49-31-7-10-34(11-8-31)54(45(61)48-26-29-4-2-1-3-5-29)35-14-12-33(13-15-35)53-22-20-52(21-23-53)28-41(57)50-32-9-16-36-37(24-32)44(60)55(43(36)59)38-17-19-40(56)51-42(38)58/h1-6,9,12-16,18,24,27,31,34,38H,7-8,10-11,17,19-23,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/p+1/fC45H47N10O6/h48-52H/q+1
InChI_3D	1S/C45H46N10O6/c46-25-30-6-18-39(47-27-30)49-31-7-10-34(11-8-31)54(45(61)48-26-29-4-2-1-3-5-29)35-14-12-33(13-15-35)53-22-20-52(21-23-53)28-41(57)50-32-9-16-36-37(24-32)44(60)55(43(36)59)38-17-19-40(56)51-42(38)58/h1-6,9,12-16,18,24,27,31,34,38H,7-8,10-11,17,19-23,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/p+1/t31-,34-,38-/m0/s1
AuxInfo	1/1/N:2,3,4,7,8,5,33,34,11,35,36,9,10,12,13,6,32,14,31,39,40,37,38,15,1,44,16,45,20,17,42,23,21,43,22,18,19,41,24,27,29,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d6;d9;s10;d5;;;s1s5d16;s6;s15d18;d7s8;s9d10;s12d13;s11d15;s14;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:-18.086,-5.0047,0;-10.9787,2.7687,0;-9.9934,2.5974,0;-11.6241,2.0048,0;-16.4527,-4.4261,0;.868,.5079,0;-9.6501,1.6526,0;-11.2808,1.0601,0;-6.8487,-4.1287,0;-6.5466,-2.4202,0;;-7.8386,-3.9536,0;-7.5364,-2.2451,0;-15.4684,-4.6032,0;.868,-1.5037,0;-16.7648,-6.1329,0;-17.1026,-5.1861,0;1.736,0,0;1.736,-1.0071,0;-10.2921,.8792,0;-6.2078,-3.3611,0;-8.1874,-3.0109,0;0,-1.0058,0;-15.1307,-5.5499,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-.8639,-2.507,0;-10.2522,-1.7663,0;5.626,1.128,0;4.863,.4815,0;-12.6753,-3.4504,0;-12.3783,-5.1598,0;-11.685,-3.2784,0;-11.388,-4.9877,0;-4.582,-2.7678,0;-4.8841,-4.4761,0;-3.5922,-2.9428,0;-3.8944,-4.6511,0;5.0358,-.5035,0;-13.017,-4.3903,0;-11.0363,-4.0461,0;-9.9505,-.0607,0;-1.7292,-3.0082,0;-19.0694,-4.8233,0;-15.7772,-6.3196,0;6.7536,-.2023,0;-5.223,-3.5352,0;3.2858,-.5036,0;-3.2436,-3.8853,0;-.8653,-1.507,0;-14.1465,-5.727,0;-9.609,-1.0006,0;-9.9107,-2.7062,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;.0028,-3.0058,0;-11.2369,-1.5921,0;-11.1494,3.2386,0;-9.6724,2.9807,0;-12.1163,2.0926,0;-16.6207,-3.9551,0;.868,1.0079,0;-9.1575,1.567,0;-11.6035,.6782,0;-6.6773,-4.5984,0;-6.2244,-2.0378,0;-.4337,.2487,0;-8.159,-4.3374,0;-7.7058,-1.7747,0;-15.1451,-4.2217,0;.8677,-2.0037,0;-17.0898,-6.5129,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-13.1677,-3.3633,0;-12.6746,-2.9504,0;-12.2089,-5.6303,0;-12.8124,-5.4079,0;-11.8557,-2.8084,0;-11.2523,-3.0277,0;-10.8961,-5.0777,0;-11.3902,-5.4877,0;-5.0153,-2.5183,0;-4.4112,-2.2979,0;-4.8848,-4.9761,0;-5.3767,-4.5617,0;-3.5929,-2.4428,0;-3.1001,-2.8544,0;-3.4625,-4.903,0;-4.0665,-5.1205,0;4.9495,-.996,0;-13.4496,-4.1396,0;-10.6044,-4.2981,0;-9.4806,.1101,0;-10.4205,-.2315,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;7.2238,-.3724,0;-1.2987,-1.2576,0;-13.9771,-6.1974,0;-9.1167,-1.0877,0;-2.9231,-4.2692,0;
Duplicates	CHEMBL5186403_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p7.sdf