CompChem-Database: details for selected entry

CHEMBL101181_p0_t1 (1261)

FormulaC44H76N5O8
MW803.11
InChIKeyNQWDFBBAJJYDSQ-KOLJEGJCNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms133
Number_Heavy_Atoms57
Number_Rings4
Number_Bonds136
Rotat_Bonds28
Unbranched_Chain4
Chiral_Centers5
ONatoms13
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP5.63
logP4.3394
PSA163.12
MR234.594
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-225.8269
PM7_Total_Energy_ev-9718.41179
PM7_Electronic_Energy_ev-136039.26383
PM7_Dipole_Debye14.76184
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10
PM7_LUMO_Energy_ev-3.07
PM7_COSMO_Area_square_ang740.95
PM7_COSMO_Volue_cubic_ang1088.78
PM7_Electron_Affinity_ev3.07
PM7_Ionization_Energy_ev10
PM7_Energy_Gap_ev6.93
PM7_Global_Hardness_ev3.465
PM7_Global_Softness_ev0.2886002886002886
PM7_Chemical_Potential_ev-6.535
PM7_Electronigativity_ev6.535
PM7_Back_Donation_Energy_ev-0.86625
PM7_Electrophilicity_ev6.16251443001443
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-[3-(4-oxo-1,4$l^{5}-oxazinan-4-yl)propylcarbamoyl]hexyl]carbamoyl]pentyl]ammonium
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCCN4(=O)CCOCC4)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)[NH2+][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)/p+1/fC44H76N5O8/h45-47H/q+1
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/h8,11-12,16-17,33-34,36-41,46,50H,5-7,9-10,13-15,18-32H2,1-4H3,(H,45,51)(H,47,52)/q+1/p+1/t37-,38-,39-,40-,41-/m0/s1
AuxInfo1/1/N:25,26,27,28,31,32,10,1,11,12,2,3,34,13,14,4,5,33,15,16,36,17,18,37,19,20,21,22,30,29,35,38,42,23,6,24,40,41,43,39,44,8,9,7,46,49,47,45,48,55,51,52,50,53,57,54,56/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)(25,26)(27,28)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19s20s37;s39s41;d7;d8;d9;d48;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;s49;s49;s55;/rC:-3.2462,-.6122,0;-3.7488,.2524,0;-2.2462,-.6151,0;-3.2462,1.1229,0;-1.7436,.2554,0;-2.241,1.1288,0;0,3.0104,0;-.9641,10.3405,0;-.7321,5.7425,0;-4.8636,4.177,0;-4.6909,5.162,0;-4.1007,3.5305,0;-3.7456,5.5039,0;-3.1554,3.8724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.7176,14.4841,0;-5.4179,12.7751,0;-6.7077,14.3105,0;-6.408,12.6016,0;-2.9731,4.8609,0;;2.134,8.7066,0;1.2679,10.2066,0;.9019,11.5726,0;2.5682,-3.0667,0;-1.366,2.6444,0;-2.0981,6.3764,0;1.634,7.8405,0;1.134,6.9745,0;.634,6.1085,0;-2.6962,12.3405,0;-.5981,8.9745,0;-1.8301,11.8405,0;-3.5622,12.8405,0;1.2841,-1.5333,0;-.866,3.5104,0;-.0981,9.8405,0;.134,5.2425,0;.4019,10.7066,0;-1.5981,7.2425,0;-1.0981,8.1085,0;0,2.0104,0;-.9641,11.3405,0;-.7321,6.7425,0;-5.0777,13.7155,0;-.366,4.3764,0;.866,3.5104,0;-1.8301,9.8405,0;-1.5981,5.2425,0;-4.4335,14.4803,0;-7.0579,13.3683,0;-1.9641,8.6085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-4.2488,.2516,0;-1.9968,-1.0485,0;-3.4974,1.5552,0;-1.2436,.2539,0;-5.1149,3.7447,0;-5.3333,4.3485,0;-5.1909,5.162,0;-4.7772,5.6545,0;-3.8519,3.0967,0;-4.4849,3.2106,0;-3.9956,5.937,0;-3.3632,5.8261,0;-2.6554,3.8695,0;-3.0705,3.3797,0;-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;-5.2838,14.7328,0;-5.8877,14.9543,0;-5.4179,12.2751,0;-4.9254,12.6888,0;-6.7062,14.8105,0;-7.1996,14.3997,0;-6.8403,12.3503,0;-6.2366,12.1319,0;-2.5039,4.688,0;-.321,-.3833,0;2.567,8.4566,0;1.701,8.9566,0;2.384,9.1396,0;1.0179,9.7735,0;1.5179,10.6396,0;1.701,9.9566,0;1.3349,11.3226,0;.4689,11.8226,0;1.1519,12.0056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-1.799,2.8944,0;-.933,2.3944,0;-1.6651,6.1264,0;-2.5311,6.6264,0;1.201,8.0905,0;2.067,7.5905,0;.701,7.2245,0;1.567,6.7245,0;1.067,5.8585,0;.201,6.3585,0;-2.4462,12.7735,0;-2.9462,11.9075,0;-1.0311,9.2245,0;-.1651,8.7245,0;-2.0801,11.4075,0;-1.5801,12.2735,0;-3.3122,13.2735,0;-3.8122,12.4075,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;.3349,9.5905,0;.567,4.9925,0;-.0311,10.9566,0;-2.0311,7.4925,0;-.6651,7.8585,0;-.5311,11.5905,0;-.299,6.9925,0;-.799,4.6264,0;.067,4.1264,0;-2.3971,8.3585,0;
DuplicatesCHEMBL101181_p0_t1;CHEMBL101181_p7_t0;CHEMBL101181_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101181_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101181_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101181_p0_t1.sdf