CompChem-Database: details for selected entry

CHEMBL100605_p7 (635)

FormulaC43H77N5O7
MW776.11
InChIKeyMMQPVIUXDOTDEL-OMZFUQNGNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms132
Number_Heavy_Atoms55
Number_Rings3
Number_Bonds134
Rotat_Bonds30
Unbranched_Chain4
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor5
OpenEye_HB_Donors8
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP5.27
logP2.98
PSA170.65
MR225.897
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-68.55774
PM7_Total_Energy_ev-9308.40016
PM7_Electronic_Energy_ev-125438.89409
PM7_Dipole_Debye35.07329
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.17
PM7_LUMO_Energy_ev-5.147
PM7_COSMO_Area_square_ang751.83
PM7_COSMO_Volue_cubic_ang1063.85
PM7_Electron_Affinity_ev5.147
PM7_Ionization_Energy_ev13.17
PM7_Energy_Gap_ev8.023
PM7_Global_Hardness_ev4.0115
PM7_Global_Softness_ev0.2492833104823632
PM7_Chemical_Potential_ev-9.1585
PM7_Electronigativity_ev9.1585
PM7_Back_Donation_Energy_ev-1.002875
PM7_Electrophilicity_ev10.454707995762183
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-4-[[2-(2-hydroxyethylammonio)-2-methyl-propyl]carbamoyl]-5-methyl-hexyl]carbamoyl]pentyl]ammonium
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCC(C)(C)[NH2+]CCO)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC([NH2+]CCO)(C)C)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C43H75N5O7/c1-7-8-19-36(46-38(27-33-17-13-10-14-18-33)42(53)48-23-20-34(21-24-48)55-30-54-6)41(52)47-37(26-32-15-11-9-12-16-32)39(50)28-35(31(2)3)40(51)44-29-43(4,5)45-22-25-49/h10,13-14,17-18,31-32,34-39,45-46,49-50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,44,51)(H,47,52)/p+2/fC43H77N5O7/h44-47H/q+2
InChI_3D1S/C43H75N5O7/c1-7-8-19-36(46-38(27-33-17-13-10-14-18-33)42(53)48-23-20-34(21-24-48)55-30-54-6)41(52)47-37(26-32-15-11-9-12-16-32)39(50)28-35(31(2)3)40(51)44-29-43(4,5)45-22-25-49/h10,13-14,17-18,31-32,34-39,45-46,49-50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,44,51)(H,47,52)/p+2/t35-,36-,37-,38-,39-/m0/s1
AuxInfo1/1/N:21,22,23,24,25,26,29,30,10,1,11,12,2,3,13,14,4,5,31,15,16,33,17,18,35,28,27,32,34,36,40,19,6,20,38,39,41,37,42,8,9,7,43,45,47,48,46,44,52,53,50,51,49,55,54/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;;;s6;s19;s21;s29;s30;;;;s33;;s7s27;s8s32;s9s31;s22s23s38;s28;s32s41;s24s25s34;s7s17s18;s8s34;s9s41;s33s43;s37s39;d7;d8;d9;s35;s42;s20s36;s26s36;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s52;s53;s47;s48;/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;-2.9731,4.8609,0;;2.134,8.7066,0;1.2679,10.2066,0;.9019,11.5726,0;-2.1962,13.2066,0;-3.1962,11.4745,0;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;-.5981,8.9745,0;-4.4282,13.3405,0;-1.8301,11.8405,0;-5.2942,13.8405,0;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;-2.6962,12.3405,0;0,2.0104,0;-.9641,11.3405,0;-.7321,6.7425,0;-3.5622,12.8405,0;-.366,4.3764,0;.866,3.5104,0;-1.8301,9.8405,0;-1.5981,5.2425,0;-6.1603,14.3405,0;-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;-2.5039,4.688,0;-.321,-.3833,0;2.567,8.4566,0;1.701,8.9566,0;2.384,9.1396,0;1.5179,10.6396,0;1.0179,9.7735,0;1.701,9.9566,0;1.3349,11.3226,0;.4689,11.8226,0;1.1519,12.0056,0;-2.6292,13.4566,0;-1.7631,12.9566,0;-1.9462,13.6396,0;-3.6292,11.7245,0;-2.7631,11.2245,0;-3.4462,11.0415,0;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;1.567,6.7245,0;.701,7.2245,0;1.067,5.8585,0;.201,6.3585,0;-1.0311,9.2245,0;-.1651,8.7245,0;-4.6782,12.9075,0;-4.1782,13.7735,0;-2.0801,11.4075,0;-1.5801,12.2735,0;-5.0442,14.2735,0;-5.5442,13.4075,0;.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;-3.8122,12.4075,0;-.799,4.6264,0;-6.1603,14.8405,0;-2.3971,8.3585,0;-3.3122,13.2735,0;.067,4.1264,0;
DuplicatesCHEMBL100605_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p7.sdf