CompChem-Database: details for selected entry

CHEMBL103160_p7 (3271)

FormulaC44H77N5O6
MW772.12
InChIKeyQNMFKJDZFTYBGY-BVOKHOSSNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms132
Number_Heavy_Atoms55
Number_Rings4
Number_Bonds135
Rotat_Bonds27
Unbranched_Chain4
Chiral_Centers5
ONatoms11
HB_Donor5
HB_Acceptor4
OpenEye_HB_Donors6
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.64
logP5.2837
PSA138.25
MR231.104
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-28.25347
PM7_Total_Energy_ev-9136.36621
PM7_Electronic_Energy_ev-123112.97423
PM7_Dipole_Debye29.76451
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.145
PM7_LUMO_Energy_ev-4.936
PM7_COSMO_Area_square_ang778.24
PM7_COSMO_Volue_cubic_ang1055.48
PM7_Electron_Affinity_ev4.936
PM7_Ionization_Energy_ev13.145
PM7_Energy_Gap_ev8.209
PM7_Global_Hardness_ev4.1045
PM7_Global_Softness_ev0.24363503471799244
PM7_Chemical_Potential_ev-9.0405
PM7_Electronigativity_ev9.0405
PM7_Back_Donation_Energy_ev-1.026125
PM7_Electrophilicity_ev9.95622368741625
OPENEYE_Name[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]-[(1~{S})-1-[[(1~{S},2~{S},4~{S})-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-(2-piperidin-1-ium-1-ylethylcarbamoyl)hexyl]carbamoyl]pentyl]ammonium
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCC[NH+]4CCCCC4)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC[NH+]1CCCCC1)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C44H75N5O6/c1-5-6-20-38(46-40(30-35-18-12-8-13-19-35)44(53)49-26-21-36(22-27-49)55-32-54-4)43(52)47-39(29-34-16-10-7-11-17-34)41(50)31-37(33(2)3)42(51)45-23-28-48-24-14-9-15-25-48/h8,12-13,18-19,33-34,36-41,46,50H,5-7,9-11,14-17,20-32H2,1-4H3,(H,45,51)(H,47,52)/p+2/fC44H77N5O6/h45-48H/q+2
InChI_3D1S/C44H75N5O6/c1-5-6-20-38(46-40(30-35-18-12-8-13-19-35)44(53)49-26-21-36(22-27-49)55-32-54-4)43(52)47-39(29-34-16-10-7-11-17-34)41(50)31-37(33(2)3)42(51)45-23-28-48-24-14-9-15-25-48/h8,12-13,18-19,33-34,36-41,46,50H,5-7,9-11,14-17,20-32H2,1-4H3,(H,45,51)(H,47,52)/p+2/t37-,38-,39-,40-,41-/m0/s1
AuxInfo1/1/N:26,27,28,29,32,33,10,1,13,11,12,2,3,14,15,16,17,4,5,34,18,19,37,20,21,22,23,36,31,30,35,38,42,24,6,25,40,41,43,39,44,8,9,7,47,49,48,46,45,53,51,52,50,55,54/E:(2,3)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s13;s11;s12;;;s14;s15;s18;s19;s16s17;s18s19;;;;;s6;s24;s26;s32;s33;;;s36;;s7s30;s8s35;s9s34;s27s28s40;s31;s35s43;s7s22s23;s20s21s36;s8s37;s9s43;s39s41;d7;d8;d9;s44;s25s38;s29s38;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s53;s46;s49;/rC:3.7055,14.2851,0;3.884,13.3012,0;2.7661,14.628,0;3.1152,12.6535,0;1.9974,13.9804,0;2.168,12.9899,0;-.0058,12.466,0;-1.5927,5.2451,0;-.2468,9.6479,0;4.1709,9.7146,0;3.6734,8.8471,0;3.6734,10.5821,0;;-.8675,.4975,0;.8675,.4975,0;2.6682,8.8471,0;2.6682,10.5821,0;-3.3703,12.7472,0;-3.0657,11.0391,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3808,12.9236,0;-2.0761,11.2156,0;2.1605,9.7146,0;-3.7078,11.8058,0;-3.9502,7.8355,0;-3.6461,6.1304,0;-3.7666,4.7213,0;-6.2759,8.739,0;1.4033,12.3456,0;.8221,8.5871,0;-3.1854,8.4798,0;-2.4206,9.1241,0;-1.6559,9.7684,0;-1.4722,6.6542,0;-.6443,2.7752,0;-1.2886,3.54,0;-4.9918,10.2724,0;.6385,11.7013,0;-2.237,6.0099,0;-.8911,10.4127,0;-3.0018,5.3656,0;.0573,7.9428,0;-.7074,7.2985,0;-1.7286,12.1588,0;0,2.0104,0;-1.9329,4.3047,0;-.587,8.7075,0;-.1263,11.057,0;.3344,13.4064,0;-.6082,5.4207,0;.7377,9.8235,0;-.0632,6.5337,0;-4.3498,11.0391,0;-5.6339,9.5057,0;4.0879,14.6073,0;4.3544,13.1318,0;2.6791,15.1204,0;3.2045,12.1615,0;1.5277,14.1519,0;4.5542,10.0356,0;4.5542,9.3935,0;4.1436,8.677,0;3.587,8.3546,0;3.587,11.0746,0;4.1436,10.7522,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.756,8.3548,0;2.199,8.6742,0;2.199,10.7549,0;2.756,11.0743,0;-3.8631,12.8321,0;-3.3718,13.2471,0;-2.8942,10.5694,0;-3.4987,10.7891,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5536,13.3928,0;-1.9492,13.1762,0;-1.5839,11.1278,0;-2.0761,10.7156,0;1.7781,10.0367,0;-4.1415,12.0545,0;-4.2723,8.2179,0;-3.628,7.4531,0;-4.3326,7.5134,0;-3.2637,6.4525,0;-4.0285,5.8082,0;-3.9682,6.5128,0;-4.0887,5.1037,0;-3.4444,4.3389,0;-4.1489,4.3991,0;-5.8925,8.418,0;-6.6592,9.06,0;-6.5969,8.3557,0;1.7254,11.9632,0;1.0811,12.7279,0;.5,8.9694,0;1.1443,8.2047,0;-3.5076,8.8622,0;-2.8633,8.0974,0;-2.7428,9.5065,0;-2.0985,8.7417,0;-1.978,10.1508,0;-1.3337,9.386,0;-1.1501,6.2718,0;-1.7944,7.0366,0;-1.0267,2.453,0;-.2619,3.0973,0;-.9062,3.8621,0;-1.671,3.2178,0;-4.6085,9.9514,0;-5.3752,10.5934,0;.9606,11.3189,0;-2.5591,6.3923,0;-1.2132,10.7951,0;-2.6796,4.9832,0;.3795,7.5604,0;-1.0296,7.6809,0;-2.4251,4.2169,0;-1.0792,8.6197,0;.1958,10.6746,0;.4291,6.6215,0;.3221,2.3928,0;-.4484,11.4394,0;
DuplicatesCHEMBL103160_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103160_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103160_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103160_p7.sdf