CompChem-Database: details for selected entry

CHEMBL106991_p7 (7424)

FormulaC46H68N8O10S2
MW957.21
InChIKeyVMKIRLPDTOOXPM-YHODUJRSNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms134
Number_Heavy_Atoms66
Number_Rings4
Number_Bonds137
Rotat_Bonds29
Unbranched_Chain4
Chiral_Centers6
ONatoms18
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors10
OpenEye_HB_Acceptors8
Lipinski_HB_Donors8
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.84
logP4.6404
PSA311.02
MR261.571
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-140.39763
PM7_Total_Energy_ev-11353.84903
PM7_Electronic_Energy_ev-176800.85354
PM7_Dipole_Debye13.92221
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.787
PM7_LUMO_Energy_ev-5.787
PM7_COSMO_Area_square_ang695.83
PM7_COSMO_Volue_cubic_ang1214.78
PM7_Electron_Affinity_ev5.787
PM7_Ionization_Energy_ev13.787
PM7_Energy_Gap_ev8
PM7_Global_Hardness_ev4
PM7_Global_Softness_ev0.25
PM7_Chemical_Potential_ev-9.787
PM7_Electronigativity_ev9.787
PM7_Back_Donation_Energy_ev-1
PM7_Electrophilicity_ev11.973171125
OPENEYE_Name~{tert}-butyl 2-[[(2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-[(2-~{tert}-butoxy-2-oxo-ethyl)amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-3-ium-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetate
SMILESc1ccc(cc1)CC(=O)NC(C(=O)NCC(=O)OC(C)(C)C)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC(=O)OC(C)(C)C)NC(=O)Cc4ccccc4)(C)C
Canonical_SMILESO=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCC(=O)OC(C)(C)C)NC(=O)Cc1ccccc1)C(=O)NCC(=O)OC(C)(C)C)Cc1ccccc1
InChI1/C46H66N8O10S2/c1-43(2,3)63-31(57)25-49-37(59)33(51-29(55)23-27-17-13-11-14-18-27)41-53-35(45(7,8)65-41)39(61)47-21-22-48-40(62)36-46(9,10)66-42(54-36)34(38(60)50-26-32(58)64-44(4,5)6)52-30(56)24-28-19-15-12-16-20-28/h11-20,33-36,41-42,53-54H,21-26H2,1-10H3,(H,47,61)(H,48,62)(H,49,59)(H,50,60)(H,51,55)(H,52,56)/p+2/fC46H68N8O10S2/h47-54H/q+2
InChI_3D1S/C46H66N8O10S2/c1-43(2,3)63-31(57)25-49-37(59)33(51-29(55)23-27-17-13-11-14-18-27)41-53-35(45(7,8)65-41)39(61)47-21-22-48-40(62)36-46(9,10)66-42(54-36)34(38(60)50-26-32(58)64-44(4,5)6)52-30(56)24-28-19-15-12-16-20-28/h11-20,33-36,41-42,53-54H,21-26H2,1-10H3,(H,47,61)(H,48,62)(H,49,59)(H,50,60)(H,51,55)(H,52,56)/p+2/t33-,34-,35+,36+,41-,42-/m1/s1
AuxInfo1/1/N:31,32,33,34,35,36,27,28,29,30,1,2,3,4,5,6,7,8,9,10,41,42,37,38,39,40,11,12,15,16,19,20,43,44,21,22,17,18,13,14,23,24,45,46,25,26,49,50,51,52,53,54,47,48,57,58,61,62,59,60,55,56,63,64,65,66/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;s14;;;s21;s22;s25;s25;s26;s26;;;;;;;s11s15;s12s16;s19;s20;;s41;s17s23;s18s24;s31s32s33;s34s35s36;s21s23;s22s24;s13s41;s14s42;s17s39;s18s40;s15s43;s16s44;d13;d14;d15;d16;d17;d18;d19;d20;s19s45;s20s46;s23s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s47;s48;s49;s50;s51;s52;s53;s54;s47;s48;/rC:4.2001,7.6697,0;-10.5862,-6.6392,0;4.7017,6.8046,0;3.2,7.6736,0;-9.9197,-7.3848,0;-10.2792,-5.6875,0;4.1982,5.9346,0;2.6966,6.8036,0;-8.9363,-7.1766,0;-9.2958,-5.4792,0;3.1931,5.9297,0;-8.6194,-6.2227,0;.1814,-1.7406,0;-1.1267,-5.8986,0;2.1914,4.1986,0;-6.6628,-5.8084,0;3.0551,1.9657,0;-4.8087,-7.3232,0;4.7852,-.0361,0;-5.138,-9.9484,0;;-2.7248,-5.1854,0;1.3131,.9519,0;-4.0376,-6.1377,0;-.3065,.9519,0;-3.5344,-4.5983,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.3619,-3.2991,0;-4.7012,-3.2941,0;7.3828,-.5387,0;6.0164,-.9033,0;7.0181,.8277,0;-5.4674,-12.5735,0;-6.6528,-11.8024,0;-4.6962,-11.3881,0;2.6922,5.0641,0;-7.6411,-6.0156,0;3.9197,.4648,0;-5.3452,-8.9701,0;-.5245,-3.3223,0;-.4209,-4.3169,0;2.1896,2.4666,0;-5.0159,-6.3449,0;6.5172,-.0378,0;-5.6745,-11.5952,0;1.0014,0,0;-3.036,-6.1372,0;-.6282,-2.3276,0;-.3172,-5.3115,0;3.0541,.9657,0;-5.5524,-7.9917,0;2.6905,3.3321,0;-5.9942,-6.552,0;1.0946,-2.1481,0;-1.0231,-6.8932,0;1.1914,4.1996,0;-6.353,-4.8576,0;3.9217,2.4648,0;-3.8579,-7.6329,0;4.7842,-1.0361,0;-4.1872,-10.2581,0;5.6517,.4631,0;-5.8817,-10.6169,0;.5007,1.5426,0;-4.3466,-5.182,0;4.4505,8.1025,0;-11.0753,-6.7428,0;5.2017,6.8048,0;2.9511,8.1072,0;-10.0753,-7.86,0;-10.614,-5.3161,0;4.4491,5.502,0;2.1966,6.8056,0;-8.6032,-7.5494,0;-9.1423,-5.0034,0;-.4893,-.1031,0;-2.4748,-4.7523,0;1.7695,.7478,0;-3.9854,-6.635,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.7331,-2.9641,0;-1.9907,-3.6341,0;-2.0269,-2.9279,0;-4.3286,-2.9607,0;-5.0346,-2.9214,0;-5.0739,-3.6274,0;7.6332,-.1059,0;7.1323,-.9714,0;7.8155,-.7891,0;6.4491,-1.1538,0;5.5836,-.6529,0;5.7659,-1.3361,0;6.5853,1.0782,0;7.4509,.5773,0;7.2685,1.2605,0;-4.9782,-12.4699,0;-5.9565,-12.6771,0;-5.3638,-13.0627,0;-6.5493,-12.2915,0;-6.7564,-11.3132,0;-7.142,-11.906,0;-4.7998,-10.8989,0;-4.5926,-11.8772,0;-4.2071,-11.2845,0;3.125,4.8137,0;2.2595,5.3146,0;-7.5375,-6.5047,0;-7.7447,-5.5264,0;4.1701,.8976,0;3.6692,.0321,0;-4.8561,-8.8665,0;-5.8344,-9.0736,0;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.9182,-4.3687,0;.0765,-4.265,0;1.7569,2.717,0;-5.1195,-5.8557,0;1.4903,-.1047,0;-3.0883,-6.6344,0;-1.0847,-2.1239,0;.1394,-5.5153,0;2.6209,.7161,0;-6.0278,-7.8369,0;3.1905,3.3316,0;-6.1491,-7.0275,0;.9488,-.4972,0;-2.547,-6.2416,0;
DuplicatesCHEMBL106991_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106991_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106991_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106991_p7.sdf