CompChem-Database: details for selected entry

CHEMBL103940_p7 (4061)

FormulaC45H77N4O6
MW770.13
InChIKeyYDVHTVDFQOLFHZ-CEXDEIKQNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms132
Number_Heavy_Atoms55
Number_Rings4
Number_Bonds135
Rotat_Bonds27
Unbranched_Chain4
Chiral_Centers5
ONatoms10
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP8.48
logP6.6161
PSA133.81
MR228.138
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-216.63763
PM7_Total_Energy_ev-9080.95124
PM7_Electronic_Energy_ev-126508.80099
PM7_Dipole_Debye10.94589
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.399
PM7_LUMO_Energy_ev-3.189
PM7_COSMO_Area_square_ang749.34
PM7_COSMO_Volue_cubic_ang1054.41
PM7_Electron_Affinity_ev3.189
PM7_Ionization_Energy_ev11.399
PM7_Energy_Gap_ev8.21
PM7_Global_Hardness_ev4.105
PM7_Global_Softness_ev0.243605359317905
PM7_Chemical_Potential_ev-7.294
PM7_Electronigativity_ev7.294
PM7_Back_Donation_Energy_ev-1.02625
PM7_Electrophilicity_ev6.480199269183922
OPENEYE_Name[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]-[(1~{S})-1-[[(1~{S},2~{S},4~{S})-4-(2-cyclohexylethylcarbamoyl)-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-hexyl]carbamoyl]pentyl]ammonium
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC4CCCCC4)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC1CCCCC1)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C45H76N4O6/c1-5-6-22-39(47-41(30-36-20-14-9-15-21-36)45(53)49-27-24-37(25-28-49)55-32-54-4)44(52)48-40(29-35-18-12-8-13-19-35)42(50)31-38(33(2)3)43(51)46-26-23-34-16-10-7-11-17-34/h9,14-15,20-21,33-35,37-42,47,50H,5-8,10-13,16-19,22-32H2,1-4H3,(H,46,51)(H,48,52)/p+1/fC45H77N4O6/h46-48H/q+1
InChI_3D1S/C45H76N4O6/c1-5-6-22-39(47-41(30-36-20-14-9-15-21-36)45(53)49-27-24-37(25-28-49)55-32-54-4)44(52)48-40(29-35-18-12-8-13-19-35)42(50)31-38(33(2)3)43(51)46-26-23-34-16-10-7-11-17-34/h9,14-15,20-21,33-35,37-42,47,50H,5-8,10-13,16-19,22-32H2,1-4H3,(H,46,51)(H,48,52)/p+1/t38-,39-,40-,41-,42-/m0/s1
AuxInfo1/1/N:27,28,29,30,34,35,10,11,1,12,13,14,15,2,3,16,17,18,19,4,5,36,32,20,21,38,22,23,33,31,37,39,43,24,25,6,26,41,42,44,40,45,8,9,7,47,49,48,46,53,51,52,50,55,54/E:(2,3)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(24,25)(27,28)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s10;s11;s11;s12;s13;s14;s15;;;s20;s21;s16s17;s18s19;s20s21;;;;;s6;s24;s25;s27;s34;s35;;s32;;s7s31;s8s37;s9s36;s28s29s41;s33;s37s44;s7s22s23;s8s38;s9s44;s40s42;d7;d8;d9;s45;s26s39;s30s39;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;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s47;s48;s49;s53;s49;/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;-6.1909,12.8625,0;-4.8636,4.177,0;-5.5488,12.0959,0;-5.8534,13.8039,0;-4.6909,5.162,0;-4.1007,3.5305,0;-4.5592,12.2724,0;-4.8638,13.9804,0;-3.7456,5.5039,0;-3.1554,3.8724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2117,13.2155,0;-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;-2.6962,12.3405,0;-2.0981,6.3764,0;1.634,7.8405,0;1.134,6.9745,0;.634,6.1085,0;-.5981,8.9745,0;-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;-.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;-6.6246,13.1113,0;-6.5119,12.4792,0;-5.1149,3.7447,0;-5.3333,4.3485,0;-5.9818,11.8458,0;-5.3773,11.6262,0;-5.8549,14.3039,0;-6.3462,13.8888,0;-5.1909,5.162,0;-4.7772,5.6545,0;-3.8519,3.0967,0;-4.4849,3.2106,0;-4.5592,11.7724,0;-4.067,12.1846,0;-4.4323,14.233,0;-5.0367,14.4496,0;-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;-3.8918,13.5998,0;-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;-2.9462,11.9075,0;-2.4462,12.7735,0;-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;-2.0801,11.4075,0;-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;.067,4.1264,0;
DuplicatesCHEMBL103940_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103940_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103940_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103940_p7.sdf