CompChem-Database: details for selected entry

CHEMBL5199929_m2_s0_p7 (2542923)

FormulaC56H78N6O6
MW931.27
InChIKeyFLBMJENZEFVYRC-UHRVEBDZNA-P
Entry_Date2023-10-01
Net_Charge2
Number_Atoms146
Number_Heavy_Atoms68
Number_Rings4
Number_Bonds149
Rotat_Bonds33
Unbranched_Chain5
Chiral_Centers2
ONatoms12
HB_Donor6
HB_Acceptor4
OpenEye_HB_Donors10
OpenEye_HB_Acceptors4
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP9.94
logP8.1536
PSA190.14
MR277.437
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol96.46585
PM7_Total_Energy_ev-10807.04378
PM7_Electronic_Energy_ev-167566.70057
PM7_Dipole_Debye35.35935
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.964
PM7_LUMO_Energy_ev-4.873
PM7_COSMO_Area_square_ang802.64
PM7_COSMO_Volue_cubic_ang1271.4
PM7_Electron_Affinity_ev4.873
PM7_Ionization_Energy_ev11.964
PM7_Energy_Gap_ev7.091
PM7_Global_Hardness_ev3.5455
PM7_Global_Softness_ev0.2820476660555634
PM7_Chemical_Potential_ev-8.4185
PM7_Electronigativity_ev8.4185
PM7_Back_Donation_Energy_ev-0.886375
PM7_Electrophilicity_ev9.994520131152164
OPENEYE_Name[(5~{S})-5-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{R})-5-azaniumyl-1-[(4-~{tert}-butylphenyl)methylcarbamoyl]pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-[(4-~{tert}-butylphenyl)methylamino]-6-oxo-hexyl]ammonium
SMILESc1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCc3ccc(cc3)C(C)(C)C)CCCC[NH3+])CC=C)CC=C)OCC(=O)NC(C(=O)NCc4ccc(cc4)C(C)(C)C)CCCC[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)NCc1ccc(cc1)C(C)(C)C)NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@@H](C(=O)NCc1ccc(cc1)C(C)(C)C)CCCC[NH3+]
InChI1/C56H76N6O6/c1-9-15-39-23-29-50(68-38-52(64)62-48(18-12-14-32-58)54(66)60-36-41-21-27-45(28-22-41)56(6,7)8)46(33-39)42-24-30-49(43(34-42)16-10-2)67-37-51(63)61-47(17-11-13-31-57)53(65)59-35-40-19-25-44(26-20-40)55(3,4)5/h9-10,19-30,33-34,47-48H,1-2,11-18,31-32,35-38,57-58H2,3-8H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/p+2/fC56H78N6O6/h57-62H/q+2
InChI_3D1S/C56H76N6O6/c1-9-15-39-23-29-50(68-38-52(64)62-48(18-12-14-32-58)54(66)60-36-41-21-27-45(28-22-41)56(6,7)8)46(33-39)42-24-30-49(43(34-42)16-10-2)67-37-51(63)61-47(17-11-13-31-57)53(65)59-35-40-19-25-44(26-20-40)55(3,4)5/h9-10,19-30,33-34,47-48H,1-2,11-18,31-32,35-38,57-58H2,3-8H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/p+2/t47-,48+/m0/s1
AuxInfo1/1/N:25,26,36,37,38,33,34,35,27,28,46,45,48,47,39,40,50,49,4,5,2,3,10,1,8,9,6,7,12,11,52,51,14,13,42,41,44,43,21,18,17,15,22,20,19,16,54,53,24,23,30,29,32,31,56,55,58,57,60,59,62,61,64,63,66,65,68,67/E:(3,4,5)(6,7,8)(19,20)(21,22)(25,26)(27,28)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;d1;d10;;;s1d13;s14s15;s2d3;s4d5;s6d7;s8d9;s10d14;s13;s12d16;s11d22;;;d25;d26;;;;;;;;;;;s21s27;s22s28;s17;s18;s29;s30;;;s45;s46;s45;s46;s47;s48;s31s49;s32s50;s19s33s34s35;s20s36s37s38;s51;s52;s31s41;s32s42;s29s53;s30s54;d29;d30;d31;d32;s23s43;s24s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s57;s57;s58;s58;s59;s60;s61;s62;s57;s58;/rC:-.8675,.4975,0;7.6904,-4.6197,0;7.6955,-2.8847,0;-5.9616,6.61,0;-5.9616,4.875,0;8.6956,-4.6227,0;8.7007,-2.8877,0;-6.9668,6.61,0;-6.9668,4.875,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;7.1955,-3.7507,0;-5.4641,5.7425,0;9.2059,-3.7567,0;-7.4745,5.7425,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;-1.7321,4.0104,0;4.698,-2.8773,0;-2.9641,4.8764,0;10.2029,-4.7596,0;10.2088,-2.7596,0;11.2059,-3.7626,0;-9.2245,4.7425,0;-9.2245,6.7425,0;-10.2245,5.7425,0;-1.7396,-2.9975,0;1.735,2.0001,0;6.1955,-3.7478,0;-4.4641,5.7425,0;2.604,-1.5051,0;-.866,3.5104,0;6.2057,-.2837,0;-4.4641,2.2783,0;6.7083,.5809,0;-4.9641,1.4123,0;5.7031,-1.1482,0;-3.9641,3.1444,0;7.2108,1.4454,0;-5.4641,.5463,0;5.2006,-2.0128,0;-3.4641,4.0104,0;10.2059,-3.7596,0;-9.2245,5.7425,0;7.7134,2.31,0;-5.9641,-.3197,0;5.1955,-3.7448,0;-3.4641,5.7425,0;4.336,-1.5102,0;-2.5981,3.5104,0;3.4656,-3.0077,0;-1.7321,5.0104,0;3.698,-2.8744,0;-1.9641,4.8764,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;7.4385,-5.0516,0;7.4462,-2.4513,0;-5.711,7.0426,0;-5.711,4.4423,0;8.943,-5.0571,0;8.9507,-2.4547,0;-7.2155,7.0437,0;-7.2155,4.4412,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;9.7029,-4.7581,0;10.7029,-4.7611,0;10.2014,-5.2596,0;10.7088,-2.7611,0;9.7088,-2.7581,0;10.2103,-2.2596,0;11.2044,-4.2626,0;11.2073,-3.2626,0;11.7059,-3.764,0;-8.7245,4.7425,0;-9.7245,4.7425,0;-9.2245,4.2425,0;-9.7245,6.7425,0;-8.7245,6.7425,0;-9.2245,7.2425,0;-10.2245,5.2425,0;-10.2245,6.2425,0;-10.7245,5.7425,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;6.197,-3.2478,0;6.194,-4.2478,0;-4.4641,5.2425,0;-4.4641,6.2425,0;2.8553,-1.0728,0;2.3527,-1.9374,0;-.616,3.9434,0;-1.116,3.0774,0;6.638,-.535,0;5.7734,-.0324,0;-4.0311,2.0283,0;-4.8971,2.5283,0;6.276,.8321,0;7.1405,.3296,0;-5.3971,1.6623,0;-4.5311,1.1623,0;6.1354,-1.3995,0;5.2709,-.897,0;-4.3971,3.3944,0;-3.5311,2.8944,0;6.7785,1.6967,0;7.6431,1.1941,0;-5.8971,.7963,0;-5.0311,.2963,0;5.6329,-2.2641,0;-3.8971,4.2604,0;8.1456,2.0587,0;7.2811,2.5612,0;-6.3971,-.0697,0;-5.5311,-.5697,0;4.9442,-4.1771,0;-3.2141,6.1755,0;4.3375,-1.0102,0;-2.5981,3.0104,0;7.9646,2.7422,0;-6.2141,-.7527,0;
DuplicatesCHEMBL5199929_m2_s0_p7;CHEMBL5222515_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199929_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199929_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199929_m2_s0_p7.sdf