CompChem-Database: details for selected entry

ChEBI191645_p7 (105421)

FormulaC43H57N9O11
MW875.98
InChIKeyQGFISQMZJLWFEE-MZEZPYPGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms121
Number_Heavy_Atoms63
Number_Rings5
Number_Bonds125
Rotat_Bonds28
Unbranched_Chain2
Chiral_Centers7
ONatoms20
HB_Donor8
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP-2.34
logP0.2179
PSA319.58
MR237.376
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-428.02949
PM7_Total_Energy_ev-10976.97402
PM7_Electronic_Energy_ev-153672.30336
PM7_Dipole_Debye33.55284
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.121
PM7_LUMO_Energy_ev-1.168
PM7_COSMO_Area_square_ang675.38
PM7_COSMO_Volue_cubic_ang1068.46
PM7_Electron_Affinity_ev1.168
PM7_Ionization_Energy_ev7.121
PM7_Energy_Gap_ev5.953
PM7_Global_Hardness_ev2.9765
PM7_Global_Softness_ev0.3359650596337981
PM7_Chemical_Potential_ev-4.1445
PM7_Electronigativity_ev4.1445
PM7_Back_Donation_Energy_ev-0.744125
PM7_Electrophilicity_ev2.885415798756929
OPENEYE_Name(2~{S})-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoate
SMILESc1ccc(cc1)CC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)O)[NH3+]
Canonical_SMILESNC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI1/C43H57N9O11/c44-28(23-26-12-14-27(53)15-13-26)40(59)50-20-4-9-32(50)37(56)47-29(16-18-35(45)54)41(60)51-21-5-10-33(51)38(57)48-30(17-19-36(46)55)42(61)52-22-6-11-34(52)39(58)49-31(43(62)63)24-25-7-2-1-3-8-25/h1-3,7-8,12-15,28-34,53H,4-6,9-11,16-24,44H2,(H2,45,54)(H2,46,55)(H,47,56)(H,48,57)(H,49,58)(H,62,63)/f/h44,47-49H,45-46H2
InChI_3D1S/C43H57N9O11/c44-28(23-26-12-14-27(53)15-13-26)40(59)50-20-4-9-32(50)37(56)47-29(16-18-35(45)54)41(60)51-21-5-10-33(51)38(57)48-30(17-19-36(46)55)42(61)52-22-6-11-34(52)39(58)49-31(43(62)63)24-25-7-2-1-3-8-25/h1-3,7-8,12-15,28-34,53H,4-6,9-11,16-24,44H2,(H2,45,54)(H2,46,55)(H,47,56)(H,48,57)(H,49,58)(H,62,63)/p+1/t28-,29-,30-,31-,32-,33-,34-/m0/s1
AuxInfo1/1/N:1,2,3,22,23,24,4,5,25,26,27,6,7,8,9,38,39,36,37,28,29,30,34,35,10,11,12,40,41,42,43,31,32,33,19,20,13,14,15,16,17,18,21,49,47,48,50,51,52,44,45,46,62,59,60,53,54,55,56,57,58,61,63/E:(2,3)(7,8)(12,13)(14,15)(62,63)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNOOOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;;s22;s23;s24;s22;s23;s24;s13s25;s14s26;s15s27;s11;s10;s19;s20;s36;s37;s16s34;s17s38;s18s39;s21s35;s16s28s31;s17s29s32;s18s30s33;s19;s20;s40;s13s41;s14s42;s15s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;s12;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s47;s47;s48;s48;s49;s49;s50;s51;s52;s62;s49;/rC:9.9275,-6.9423,0;8.9275,-6.9389,0;10.4354,-6.0808,0;8.4303,-6.0653,0;9.9383,-5.2072,0;1.6299,4.7735,0;.126,5.6387,0;2.1311,5.6448,0;.6273,6.51,0;8.9332,-5.195,0;.6298,4.7749,0;1.6324,6.5174,0;2.1899,2.4664,0;4.5121,.2691,0;6.4495,-2.5813,0;.4993,2.5426,0;2.8224,1.0997,0;5.141,-1.0992,0;6.2887,3.096,0;8.6124,.8881,0;8.8132,-2.9621,0;;2.3158,-2.1916,0;4.6259,-4.3892,0;1.0015,0,0;3.3173,-2.1942,0;5.6273,-4.3944,0;-.3065,.9518,0;2.0117,-1.239,0;4.3243,-3.4358,0;1.3133,.9518,0;3.6315,-1.2432,0;5.9441,-3.4442,0;.1312,3.9081,0;8.4386,-4.3258,0;5.4221,2.5969,0;7.7446,.3913,0;4.5555,2.0979,0;6.8767,-.1055,0;-.3675,3.0413,0;3.689,1.5988,0;6.0089,-.6024,0;7.944,-3.4567,0;.5008,1.5426,0;2.8206,-.6503,0;5.1346,-2.8492,0;6.2897,4.096,0;9.4766,.385,0;-1.2343,3.54,0;3.1899,2.4653,0;5.5121,.2655,0;7.4495,-2.5876,0;1.6908,3.333,0;4.0152,1.137,0;5.9549,-1.7122,0;1.3645,3.0439,0;1.9569,1.6006,0;4.2769,-.596,0;7.1542,2.5951,0;8.6161,1.8881,0;9.6761,-3.4675,0;2.131,7.3842,0;8.8194,-1.9621,0;10.1748,-7.3768,0;8.6754,-7.3707,0;10.9354,-6.0847,0;7.9303,-6.0636,0;10.1922,-4.7765,0;1.8799,4.3405,0;-.374,5.6372,0;2.6311,5.6441,0;.3753,6.9419,0;.0518,-.4973,0;-.4893,-.1031,0;2.3663,-2.689,0;1.8263,-2.2934,0;4.6751,-4.8867,0;4.1361,-4.4897,0;1.4904,-.1047,0;.9488,-.4972,0;3.8059,-2.3002,0;3.2633,-2.6913,0;6.1157,-4.5016,0;5.5721,-4.8913,0;-.7634,.7487,0;-.5571,1.3845,0;1.5543,-1.4409,0;1.7622,-.8057,0;3.8664,-3.6365,0;4.0759,-3.0018,0;1.7697,.7476,0;4.0874,-1.4485,0;6.3994,-3.6507,0;-.3022,4.1574,0;.5646,3.6587,0;8.004,-4.5731,0;8.8732,-4.0785,0;5.6716,2.1637,0;5.1726,3.0302,0;7.4962,.8252,0;7.993,-.0426,0;4.8051,1.6646,0;4.306,2.5311,0;7.1252,-.5395,0;6.6283,.3284,0;-.6169,2.6079,0;3.9385,1.1655,0;6.2573,-1.0363,0;7.5095,-3.704,0;5.857,4.3465,0;6.723,4.3456,0;9.4748,-.115,0;9.9106,.6334,0;-.985,3.9733,0;-1.4836,3.1066,0;3.4404,2.8981,0;5.7636,.6976,0;7.7022,-2.1561,0;2.631,7.385,0;-1.6677,3.7893,0;
DuplicatesChEBI191645_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p7.sdf