CompChem-Database: details for selected entry

CHEMBL101873 (2014)

FormulaC41H67N7O7
MW770.02
InChIKeyCXAHVCPUQJPCIN-YILLSMJONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms55
Number_Rings3
Number_Bonds124
Rotat_Bonds28
Unbranched_Chain4
Chiral_Centers5
ONatoms14
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors14
Lipinski_Violations2
XLogP30
XLogP3.76
logP5.57548
PSA200.63
MR216.992
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-300.81808
PM7_Total_Energy_ev-9312.00937
PM7_Electronic_Energy_ev-125185.53989
PM7_Dipole_Debye3.26433
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.29
PM7_LUMO_Energy_ev0.242
PM7_COSMO_Area_square_ang717.78
PM7_COSMO_Volue_cubic_ang1018.89
PM7_Electron_Affinity_ev-0.242
PM7_Ionization_Energy_ev9.29
PM7_Energy_Gap_ev9.532
PM7_Global_Hardness_ev4.766
PM7_Global_Softness_ev0.209819555182543
PM7_Chemical_Potential_ev-4.524
PM7_Electronigativity_ev4.524
PM7_Back_Donation_Energy_ev-1.1915
PM7_Electrophilicity_ev2.147143936214855
OPENEYE_Name(2~{S},4~{S},5~{S})-~{N}-[2-[(~{Z})-[amino-(cyanoamino)methylene]amino]ethyl]-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide
SMILESC(#N)NC(=NCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(CCCC)OC(C(=O)N2CCC(CC2)OCOC)Cc3ccccc3)O)C(C)C)N
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC/N=C(NC#N)/N)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C41H67N7O7/c1-5-6-17-36(55-37(25-31-15-11-8-12-16-31)40(52)48-22-18-32(19-23-48)54-28-53-4)39(51)47-34(24-30-13-9-7-10-14-30)35(49)26-33(29(2)3)38(50)44-20-21-45-41(43)46-27-42/h8,11-12,15-16,29-30,32-37,49H,5-7,9-10,13-14,17-26,28H2,1-4H3,(H,44,50)(H,47,51)(H3,43,45,46)/f/h44,46-47H,43H2
InChI_3D1S/C41H67N7O7/c1-5-6-17-36(55-37(25-31-15-11-8-12-16-31)40(52)48-22-18-32(19-23-48)54-28-53-4)39(51)47-34(24-30-13-9-7-10-14-30)35(49)26-33(29(2)3)38(50)44-20-21-45-41(43)46-27-42/h8,11-12,15-16,29-30,32-37,49H,5-7,9-10,13-14,17-26,28H2,1-4H3,(H,44,50)(H,47,51)(H3,43,45,46)/t33-,34-,35-,36-,37-/m0/s1
AuxInfo1/1/N:23,24,25,26,29,30,12,2,13,14,3,4,15,16,5,6,31,17,18,34,33,19,20,28,27,32,1,35,39,21,7,22,37,40,41,38,36,9,10,8,11,42,45,47,43,46,48,44,52,50,51,49,54,53,55/E:(2,3)(9,10)(11,12)(13,14)(15,16)(18,19)(22,23)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;;;;;s7;s21;s23;s29;s30;;;s33;;s8s27;s9s32;s10s31;s24s25s37;s28;s32s40;t1;w11s33;s8s19s20;s11;s1s11;s9s34;s10s40;d8;d9;d10;s41;s22s35;s26s35;s36s38;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s45;s45;s46;s47;s48;s52;/rC:4.732,7.9386,0;-4.3391,5.5156,0;-4.342,4.5156,0;-3.4745,6.0181,0;-3.4715,4.013,0;-2.604,5.5155,0;-2.5981,4.5104,0;0,3.0104,0;3,9.9386,0;.634,6.1085,0;6.4641,7.9386,0;-3.7268,8.8625,0;-3.0847,8.0959,0;-3.3893,9.8039,0;-2.0951,8.2724,0;-2.3997,9.9804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7476,9.2155,0;;3.5981,3.2425,0;1.7679,11.8046,0;.4019,11.4386,0;2.5682,-3.0667,0;-1.7321,4.0104,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;1.634,9.5726,0;5.5981,9.4386,0;4.732,9.9386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;1.2679,10.9386,0;.634,7.8405,0;1.134,8.7066,0;3.866,8.4386,0;6.4641,8.9386,0;0,2.0104,0;7.3301,7.4386,0;5.5981,7.4386,0;3.866,10.4386,0;.134,6.9745,0;.866,3.5104,0;3,8.9386,0;1.634,6.1085,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;-4.7721,5.7656,0;-4.7754,4.2662,0;-3.4753,6.5181,0;-3.473,3.513,0;-2.1717,5.7668,0;-4.1605,9.1113,0;-4.0478,8.4792,0;-3.5177,7.8458,0;-2.9132,7.6262,0;-3.3908,10.3039,0;-3.8821,9.8888,0;-2.0951,7.7724,0;-1.6029,8.1846,0;-1.9682,10.233,0;-2.5726,10.4496,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4277,9.5998,0;-.321,-.3833,0;3.8481,3.6755,0;3.3481,2.8094,0;4.0311,2.9925,0;2.201,11.5546,0;1.3349,12.0546,0;2.0179,12.2376,0;.6519,11.8716,0;.1519,11.0056,0;-.0311,11.6886,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.4821,7.9075,0;.0179,8.7735,0;2.4821,3.3094,0;2.9821,4.1755,0;1.616,3.8094,0;2.116,4.6755,0;1.25,5.1755,0;.75,4.3094,0;1.201,9.8226,0;2.067,9.3226,0;5.8481,9.8716,0;5.3481,9.0056,0;4.482,9.5056,0;4.982,10.3716,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.384,10.8716,0;-.299,5.4925,0;1.0179,10.5056,0;1.067,7.5905,0;.701,8.9566,0;7.7631,7.6886,0;7.3301,6.9386,0;5.5981,6.9386,0;3.866,10.9386,0;-.366,6.9745,0;2,7.7066,0;
DuplicatesCHEMBL101873
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101873.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101873.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101873.sdf