CompChem-Database: details for selected entry

CHEMBL103938_p7 (4057)

FormulaC43H75N5O6
MW758.1
InChIKeyKQLKCFLSRUOKAA-DUTPZOIKNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms129
Number_Heavy_Atoms54
Number_Rings4
Number_Bonds132
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
XLogP6.15
logP4.8936
PSA138.25
MR226.297
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-18.1959
PM7_Total_Energy_ev-8986.19223
PM7_Electronic_Energy_ev-119971.40313
PM7_Dipole_Debye32.833
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.129
PM7_LUMO_Energy_ev-5.003
PM7_COSMO_Area_square_ang762.5
PM7_COSMO_Volue_cubic_ang1041.71
PM7_Electron_Affinity_ev5.003
PM7_Ionization_Energy_ev13.129
PM7_Energy_Gap_ev8.126
PM7_Global_Hardness_ev4.063
PM7_Global_Softness_ev0.24612355402412012
PM7_Chemical_Potential_ev-9.066
PM7_Electronigativity_ev9.066
PM7_Back_Donation_Energy_ev-1.01575
PM7_Electrophilicity_ev10.114737386167857
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-pyrrolidin-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+]4CCCC4)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC[NH+]1CCCC1)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C43H73N5O6/c1-5-6-19-37(45-39(29-34-17-11-8-12-18-34)43(52)48-25-20-35(21-26-48)54-31-53-4)42(51)46-38(28-33-15-9-7-10-16-33)40(49)30-36(32(2)3)41(50)44-22-27-47-23-13-14-24-47/h8,11-12,17-18,32-33,35-40,45,49H,5-7,9-10,13-16,19-31H2,1-4H3,(H,44,50)(H,46,51)/p+2/fC43H75N5O6/h44-47H/q+2
InChI_3D1S/C43H73N5O6/c1-5-6-19-37(45-39(29-34-17-11-8-12-18-34)43(52)48-25-20-35(21-26-48)54-31-53-4)42(51)46-38(28-33-15-9-7-10-16-33)40(49)30-36(32(2)3)41(50)44-22-27-47-23-13-14-24-47/h8,11-12,17-18,32-33,35-40,45,49H,5-7,9-10,13-16,19-31H2,1-4H3,(H,44,50)(H,46,51)/p+2/t36-,37-,38-,39-,40-/m0/s1
AuxInfo1/1/N:25,26,27,28,31,32,10,1,11,12,2,3,13,14,15,16,4,5,33,17,18,36,19,20,21,22,35,30,29,34,37,41,23,6,24,39,40,42,38,43,8,9,7,46,48,47,45,44,52,50,51,49,54,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s11;s12;;;s13;s14;s17;s18;s15s16;s17s18;;;;;s6;s23;s25;s31;s32;;;s35;;s7s29;s8s34;s9s33;s26s27s39;s30;s34s42;s7s21s22;s19s20s35;s8s36;s9s42;s38s40;d7;d8;d9;s43;s24s37;s28s37;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;s39;s40;s41;s42;s43;s46;s47;s48;s52;s45;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;-5.6147,12.4019,0;-5.8251,13.3811,0;-3.7456,5.5039,0;-3.1554,3.8724,0;-.8675,.4975,0;.8675,.4975,0;-4.6198,12.3021,0;-4.96,13.8858,0;-.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;2.5682,-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;-2.6962,12.3405,0;-1.8301,11.8405,0;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;-4.2117,13.2155,0;-.9641,11.3405,0;-.7321,6.7425,0;-.366,4.3764,0;.866,3.5104,0;-1.8301,9.8405,0;-1.5981,5.2425,0;-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;-6.1118,12.3481,0;-5.6127,11.9019,0;-6.0301,13.8371,0;-6.3001,13.2251,0;-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;-4.7224,11.8128,0;-4.1441,12.148,0;-4.5895,14.2216,0;-5.2554,14.2892,0;-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;1.0179,9.7735,0;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;-1.0311,9.2245,0;-.1651,8.7245,0;-2.4462,12.7735,0;-2.9462,11.9075,0;-2.0801,11.4075,0;-1.5801,12.2735,0;.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;-2.3971,8.3585,0;-3.9183,13.6204,0;.067,4.1264,0;
DuplicatesCHEMBL103938_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p7.sdf