CompChem-Database: details for selected entry

CHEMBL100949 (998)

FormulaC48H74N4O9
MW851.13
InChIKeyGEECMHAUFALPFJ-YHCNAXBTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms61
Number_Rings4
Number_Bonds138
Rotat_Bonds32
Unbranched_Chain5
Chiral_Centers5
ONatoms13
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP7.48
logP7.8063
PSA164.76
MR241.819
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-430.16012
PM7_Total_Energy_ev-10299.68736
PM7_Electronic_Energy_ev-149589.24452
PM7_Dipole_Debye4.9661
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.245
PM7_LUMO_Energy_ev0.142
PM7_COSMO_Area_square_ang750.82
PM7_COSMO_Volue_cubic_ang1139.85
PM7_Electron_Affinity_ev-0.142
PM7_Ionization_Energy_ev9.245
PM7_Energy_Gap_ev9.387
PM7_Global_Hardness_ev4.6935
PM7_Global_Softness_ev0.2130606157451795
PM7_Chemical_Potential_ev-4.5515
PM7_Electronigativity_ev4.5515
PM7_Back_Donation_Energy_ev-1.173375
PM7_Electrophilicity_ev2.206898077127943
OPENEYE_Namebenzyl ~{N}-[3-[[(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propyl]carbamate
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCCNC(=O)OCc4ccccc4)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCNC(=O)OCc1ccccc1)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C48H74N4O9/c1-5-6-23-43(61-44(31-37-19-12-8-13-20-37)47(56)52-28-24-39(25-29-52)60-34-58-4)46(55)51-41(30-36-17-10-7-11-18-36)42(53)32-40(35(2)3)45(54)49-26-16-27-50-48(57)59-33-38-21-14-9-15-22-38/h8-9,12-15,19-22,35-36,39-44,53H,5-7,10-11,16-18,23-34H2,1-4H3,(H,49,54)(H,50,57)(H,51,55)/f/h49-51H
InChI_3D1S/C48H74N4O9/c1-5-6-23-43(61-44(31-37-19-12-8-13-20-37)47(56)52-28-24-39(25-29-52)60-34-58-4)46(55)51-41(30-36-17-10-7-11-18-36)42(53)32-40(35(2)3)45(54)49-26-16-27-50-48(57)59-33-38-21-14-9-15-22-38/h8-9,12-15,19-22,35-36,39-44,53H,5-7,10-11,16-18,23-34H2,1-4H3,(H,49,54)(H,50,57)(H,51,55)/t40-,41-,42-,43-,44-/m0/s1
AuxInfo1/1/N:28,29,30,31,35,36,17,1,2,18,19,3,4,5,6,38,20,21,7,8,9,10,37,22,23,40,41,24,25,34,32,39,33,42,46,26,11,12,27,44,47,48,45,43,14,15,13,16,50,52,51,49,57,54,55,53,56,60,58,59,61/E:(2,3)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(24,25)(28,29)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s17;s18;s19;;;s22;s23;s20s21;s22s23;;;;;s11;s12;s26;s28;s35;s36;;;s38;s38;;s13s32;s14s39;s15s37;s29s30s44;s34;s39s47;s13s24s25;s14s40;s15s47;s16s41;d13;d14;d15;d16;s48;s16s33;s27s42;s31s42;s43s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s50;s51;s52;s57;/rC:-4.3391,5.5156,0;-7.4013,11.9334,0;-4.342,4.5156,0;-3.4745,6.0181,0;-6.5367,11.4309,0;-7.4042,12.9334,0;-3.4715,4.013,0;-2.604,5.5155,0;-5.6662,11.9335,0;-6.5337,13.436,0;-2.5981,4.5104,0;-5.6603,12.9386,0;0,3.0104,0;1.2679,10.9386,0;.634,6.1085,0;-3.0622,13.4386,0;-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;3.5,10.8046,0;3.134,12.1707,0;2.5682,-3.0667,0;-1.7321,4.0104,0;-4.7942,13.4386,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;-.4641,12.9386,0;1.634,9.5726,0;.4019,12.4386,0;-1.3301,13.4386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;2.634,11.3046,0;.634,7.8405,0;1.134,8.7066,0;0,2.0104,0;1.2679,11.9386,0;.134,6.9745,0;-2.1962,13.9386,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;-3.0622,12.4386,0;2,8.2066,0;-3.9282,13.9386,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;-4.7721,5.7656,0;-7.8343,11.6834,0;-4.7754,4.2662,0;-3.4753,6.5181,0;-6.5374,10.9309,0;-7.8376,13.1828,0;-3.473,3.513,0;-2.1717,5.7668,0;-5.2339,11.6822,0;-6.5352,13.936,0;-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;3.25,10.3716,0;3.75,11.2376,0;3.933,10.5546,0;3.567,11.9207,0;2.701,12.4207,0;3.384,12.6037,0;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;-4.5442,13.0056,0;-5.0442,13.8716,0;-.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;-.2141,13.3716,0;-.7141,12.5056,0;1.201,9.8226,0;2.067,9.3226,0;.1519,12.0056,0;.6519,12.8716,0;-1.0801,13.8716,0;-1.5801,13.0056,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.567,10.1886,0;-.299,5.4925,0;2.201,11.5546,0;1.067,7.5905,0;.701,8.9566,0;1.701,12.1886,0;-.366,6.9745,0;-2.1962,14.4386,0;2,7.7066,0;
DuplicatesCHEMBL100949
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100949.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100949.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100949.sdf