CompChem-Database: details for selected entry

CHEMBL5188520_p0 (2530506)

FormulaC46H74N6O8
MW839.13
InChIKeyGFBHFULEVXRCNR-WFSYQJDGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms60
Number_Rings4
Number_Bonds137
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers11
ONatoms14
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors9
Lipinski_HB_Donors2
Lipinski_HB_Acceptors14
Lipinski_Violations2
XLogP30
XLogP4.96
logP4.8798
PSA150.06
MR241.337
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-314.95826
PM7_Total_Energy_ev-10128.0178
PM7_Electronic_Energy_ev-148284.6271
PM7_Dipole_Debye5.76264
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.712
PM7_LUMO_Energy_ev0.105
PM7_COSMO_Area_square_ang716.67
PM7_COSMO_Volue_cubic_ang1124.31
PM7_Electron_Affinity_ev-0.105
PM7_Ionization_Energy_ev8.712
PM7_Energy_Gap_ev8.817
PM7_Global_Hardness_ev4.4085
PM7_Global_Softness_ev0.22683452421458547
PM7_Chemical_Potential_ev-4.3035
PM7_Electronigativity_ev4.3035
PM7_Back_Donation_Energy_ev-1.102125
PM7_Electrophilicity_ev2.100500425314733
OPENEYE_Name(2~{S})-~{N}-[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-benzyl-2-[(1~{S},4~{R})-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N},3-dimethyl-butanamide
SMILESc1ccc(cc1)CC(C(=O)N2C3C=CC(O2)CC3)NC(=O)C(C)C(C4CCCN4C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)OC
Canonical_SMILESCC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)N1O[C@H]2CC[C@@H]1C=C2)Cc1ccccc1)C)OC)OC)C
InChI1/C46H74N6O8/c1-13-30(6)41(50(10)46(57)39(28(2)3)48-44(55)40(29(4)5)49(8)9)37(58-11)27-38(53)51-25-17-20-36(51)42(59-12)31(7)43(54)47-35(26-32-18-15-14-16-19-32)45(56)52-33-21-23-34(60-52)24-22-33/h14-16,18-19,21,23,28-31,33-37,39-42H,13,17,20,22,24-27H2,1-12H3,(H,47,54)(H,48,55)/f/h47-48H
InChI_3D1S/C46H74N6O8/c1-13-30(6)41(50(10)46(57)39(28(2)3)48-44(55)40(29(4)5)49(8)9)37(58-11)27-38(53)51-25-17-20-36(51)42(59-12)31(7)43(54)47-35(26-32-18-15-14-16-19-32)45(56)52-33-21-23-34(60-52)24-22-33/h14-16,18-19,21,23,28-31,33-37,39-42H,13,17,20,22,24-27H2,1-12H3,(H,47,54)(H,48,55)/t30-,31+,33-,34+,35-,36-,37+,39-,40-,41-,42+/m0/s1
AuxInfo1/1/N:22,26,27,24,25,28,23,30,31,29,33,32,36,1,2,3,14,4,5,17,7,15,8,16,18,34,35,43,42,44,38,6,19,20,37,21,46,9,40,39,45,41,11,12,10,13,49,50,52,51,47,48,53,55,56,54,57,60,59,58/E:(2,3)(4,5)(8,9)(15,16)(18,19)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;;;;s15;s14;s14;s7s15;s8s16;s17;;;;;;;;;;;;;s6;s9;s22;s10s34;s11s23;s12;s13;s21s38;s24s25s39;s26s27s40;s28s36;s44;s35s45;s9s18s21;s10s19;s11s37;s12s40;s13s29s45;s30s31s39;d9;d10;d11;d12;d13;s20s48;s32s41;s33s46;s1;s2;s3;s4;s5;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s49;s50;/rC:6.7912,-2.1194,0;6.2195,-1.2989,0;6.3719,-3.0272,0;5.2181,-1.3872,0;5.3705,-3.1155,0;4.7886,-2.296,0;;0,1.4031,0;-.8618,-3.6946,0;2.8697,-.4574,0;1.5394,-2.448,0;-6.5102,-.8276,0;-4.8476,-2.5503,0;.1918,-6.0619,0;2.422,0,0;2.422,1.4031,0;1.0111,-5.4861,0;-.6063,-5.4595,0;1.211,-.6945,0;1.211,2.1119,0;.7189,-4.5281,0;-6.8372,-4.2371,0;.4554,-1.5397,0;-8.4116,-2.0043,0;-9.4979,-1.0988,0;-4.0325,-.4681,0;-5.1189,.4374,0;-4.755,-5.0522,0;-3.1226,-2.3937,0;-6.7792,.6542,0;-8.5042,.4975,0;2.6234,-3.3563,0;-2.6728,-5.8673,0;3.0454,-2.4497,0;-1.8577,-3.7851,0;-5.8413,-4.1467,0;2.9575,-1.4535,0;.5433,-2.5358,0;-7.5061,-.918,0;-4.938,-1.5544,0;.6311,-3.5319,0;-8.502,-1.0084,0;-5.0284,-.5585,0;-4.8454,-4.0563,0;-3.8495,-3.9659,0;-2.8536,-3.8755,0;-.2855,-4.5119,0;1.9631,-.0354,0;1.9614,-1.5414,0;-5.9339,-1.6449,0;-3.9399,-2.97,0;-7.5965,.0779,0;-.4421,-2.7869,0;3.6885,.1167,0;2.1135,-3.2667,0;-6.0905,.0801,0;-5.6649,-3.1266,0;1.9913,1.3678,0;1.6272,-3.4441,0;-2.7632,-4.8714,0;7.2893,-2.0755,0;6.4311,-.8459,0;6.6595,-3.4362,0;4.9323,-.977,0;5.1609,-3.5694,0;-.4327,-.2506,0;-.4338,1.6518,0;.5201,-6.439,0;-.1492,-6.4276,0;2.9145,.0863,0;2.5921,-.4702,0;2.5949,1.8723,0;2.9142,1.3153,0;1.4714,-5.2906,0;1.2539,-5.9232,0;-.8633,-5.8883,0;-1.0601,-5.2496,0;1.211,-1.1945,0;1.211,2.6119,0;1.2097,-4.4327,0;-6.792,-4.7351,0;-6.8824,-3.7392,0;-7.3352,-4.2824,0;.9535,-1.4957,0;-.0426,-1.5836,0;.4115,-1.0416,0;-7.9136,-1.9591,0;-8.9095,-2.0495,0;-8.3664,-2.5023,0;-9.4527,-1.5968,0;-9.5431,-.6009,0;-9.9958,-1.144,0;-3.9873,-.9661,0;-4.0777,.0298,0;-3.5346,-.4229,0;-5.6168,.3922,0;-4.6209,.4826,0;-5.1641,.9353,0;-4.257,-5.007,0;-5.2529,-5.0974,0;-4.7098,-5.5502,0;-2.8345,-2.8024,0;-2.714,-2.1056,0;-3.4108,-1.9851,0;-6.4911,.2455,0;-7.0674,1.0628,0;-6.3706,.9423,0;-8.2944,.9514,0;-8.714,.0437,0;-8.958,.7074,0;2.5795,-2.8582,0;2.6673,-3.8543,0;3.1214,-3.3123,0;-2.1748,-5.8221,0;-3.1707,-5.9125,0;-2.6275,-6.3652,0;3.0893,-2.9477,0;2.5473,-2.4936,0;-1.8125,-4.283,0;-1.9029,-3.2871,0;-5.8865,-3.6488,0;-5.7961,-4.6447,0;3.4556,-1.4096,0;.0452,-2.5797,0;-7.4609,-1.416,0;-4.4401,-1.5092,0;.133,-3.5759,0;-8.5472,-.5105,0;-5.5264,-.6037,0;-4.8906,-3.5584,0;-3.8043,-4.4638,0;-2.8988,-3.3775,0;1.6743,-1.132,0;-6.1437,-2.0987,0;
DuplicatesCHEMBL5188520_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p0.sdf