CompChem-Database: details for selected entry

CHEMBL101181_p0_t0 (1260)

FormulaC44H75N5O8
MW802.11
InChIKeyNQWDFBBAJJYDSQ-NZXRQGFGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms57
Number_Rings4
Number_Bonds136
Rotat_Bonds29
Unbranched_Chain4
Chiral_Centers5
ONatoms13
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations2
XLogP30
XLogP4.02
logP5.6479
PSA158.69
MR231.755
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-356.32593
PM7_Total_Energy_ev-9710.66592
PM7_Electronic_Energy_ev-137165.6866
PM7_Dipole_Debye4.72813
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.52
PM7_LUMO_Energy_ev0.168
PM7_COSMO_Area_square_ang728.81
PM7_COSMO_Volue_cubic_ang1086.98
PM7_Electron_Affinity_ev-0.168
PM7_Ionization_Energy_ev8.52
PM7_Energy_Gap_ev8.688
PM7_Global_Hardness_ev4.344
PM7_Global_Softness_ev0.2302025782688766
PM7_Chemical_Potential_ev-4.176
PM7_Electronigativity_ev4.176
PM7_Back_Donation_Energy_ev-1.086
PM7_Electrophilicity_ev2.0072486187845304
OPENEYE_Name(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-~{N}-[3-(4-oxidomorpholin-4-ium-4-yl)propyl]hexanamide
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC[N+]4(CCOCC4)[O-])C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC[N+]1(O)CCOCC1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C44H75N5O8/c1-5-6-18-38(46-40(30-35-16-11-8-12-17-35)44(53)48-22-19-36(20-23-48)57-32-55-4)43(52)47-39(29-34-14-9-7-10-15-34)41(50)31-37(33(2)3)42(51)45-21-13-24-49(54)25-27-56-28-26-49/h8,11-12,16-17,33-34,36-41,46,50H,5-7,9-10,13-15,18-32H2,1-4H3,(H,45,51)(H,47,52)/f/h45,47H
InChI_3D1S/C44H75N5O8/c1-5-6-18-38(46-40(30-35-16-11-8-12-17-35)44(53)48-22-19-36(20-23-48)57-32-55-4)43(52)47-39(29-34-14-9-7-10-15-34)41(50)31-37(33(2)3)42(51)45-21-13-24-49(54)25-27-56-28-26-49/h8,11-12,16-17,33-34,36-41,46,50,54H,5-7,9-10,13-15,18-32H2,1-4H3,(H-,45,47,51,52)/p+1/t37-,38-,39-,40-,41-/m0/s1
AuxInfo1/1/N:25,26,27,28,31,32,10,1,11,12,2,3,34,13,14,4,5,33,15,16,36,17,18,37,19,20,21,22,30,29,35,38,42,23,6,24,40,41,43,39,44,8,9,7,46,48,47,45,49,55,52,53,51,50,57,54,56/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)(25,26)(27,28)/F:m/E:m/CRV:49+1,54-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;;;s19;s20;s13s14;s15s16;;;;;s6;s23;s25;s31;s32;;;s34;s34;;s7s29;s8s35;s9s33;s26s27s40;s30;s35s43;s7s17s18;s8s36;s9s43;s39s41;s19s20s37;s49;d7;d8;d9;s21s22;s44;s24s38;s28s38;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;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;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;s46;s47;s48;s55;/rC:-3.2462,-.6122,0;-2.2462,-.6151,0;-3.7488,.2524,0;-1.7436,.2554,0;-3.2462,1.1229,0;-2.241,1.1288,0;0,3.0104,0;1.0981,8.8405,0;0,5.7425,0;4.9976,2.677,0;4.8248,3.662,0;4.2346,2.0305,0;3.8796,4.0039,0;3.2894,2.3724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.1972,12.3854,0;4.5674,12.9804,0;6.5419,13.3296,0;4.9121,13.9246,0;3.1071,3.3609,0;;-4.3301,3.2425,0;-1.134,8.7066,0;-.768,10.0726,0;2.5682,-3.0667,0;-1.366,2.6444,0;2.2321,4.8764,0;-3.4641,3.7425,0;-2.5981,4.2425,0;-1.7321,4.7425,0;2.8301,10.8405,0;.732,7.4745,0;1.9641,10.3405,0;3.6962,11.3405,0;1.2841,-1.5333,0;-.866,3.5104,0;.232,8.3405,0;-.866,5.2425,0;-.268,9.2066,0;1.7321,5.7425,0;1.232,6.6085,0;0,2.0104,0;1.0981,9.8405,0;.866,5.2425,0;-.366,4.3764,0;5.2117,12.2155,0;5.5519,11.2752,0;.866,3.5104,0;1.9641,8.3405,0;0,6.7425,0;5.9011,14.104,0;2.0981,7.1085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-1.9968,-1.0485,0;-4.2488,.2516,0;-1.2436,.2539,0;-3.4974,1.5552,0;5.2488,2.2447,0;5.4672,2.8485,0;5.3248,3.662,0;4.9112,4.1545,0;3.9859,1.5967,0;4.6189,1.7106,0;4.1296,4.437,0;3.4972,4.3261,0;2.7894,2.3695,0;3.2045,1.8797,0;-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;6.1957,11.8854,0;6.6894,12.2976,0;4.1344,13.2304,0;4.2464,12.597,0;6.9742,13.0783,0;6.8652,13.7111,0;4.9106,14.4246,0;4.4196,14.0109,0;2.6379,3.188,0;-.321,-.3833,0;-4.0801,2.8094,0;-4.5801,3.6755,0;-4.7631,2.9925,0;-.884,8.2735,0;-1.384,9.1396,0;-1.567,8.4566,0;-1.201,9.8226,0;-.3349,10.3226,0;-1.018,10.5056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.933,2.3944,0;-1.799,2.8944,0;1.799,4.6264,0;2.6651,5.1264,0;-3.2141,3.3094,0;-3.7141,4.1755,0;-2.3481,3.8094,0;-2.8481,4.6755,0;-1.9821,5.1755,0;-1.4821,4.3094,0;3.0801,10.4075,0;2.5801,11.2735,0;.299,7.2245,0;1.1651,7.7245,0;2.2141,9.9075,0;1.7141,10.7735,0;3.9462,10.9075,0;3.4462,11.7735,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;-.201,8.0905,0;-1.116,5.6755,0;.1651,9.4566,0;2.1651,5.9925,0;.799,6.3585,0;.6651,10.0905,0;.866,4.7425,0;.134,4.3764,0;2.5311,6.8585,0;
DuplicatesCHEMBL101181_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101181_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101181_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101181_p0_t0.sdf