CompChem-Database: details for selected entry

ChEBI190705 (104620)

FormulaC57H91N18O16
MW1284.46
InChIKeyHRJVZMYUVJBTHQ-NFZCVAISNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms184
Number_Heavy_Atoms91
Number_Rings4
Number_Bonds187
Rotat_Bonds52
Unbranched_Chain5
Chiral_Centers10
ONatoms34
HB_Donor17
HB_Acceptor16
OpenEye_HB_Donors24
OpenEye_HB_Acceptors15
Lipinski_HB_Donors17
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP-5.92
logP0.85
PSA567.12
MR339.931
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-629.23048
PM7_Total_Energy_ev-16307.1002
PM7_Electronic_Energy_ev-271948.32278
PM7_Dipole_Debye25.91502
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.1
PM7_LUMO_Energy_ev-1.718
PM7_COSMO_Area_square_ang1019.85
PM7_COSMO_Volue_cubic_ang1546.94
PM7_Electron_Affinity_ev1.718
PM7_Ionization_Energy_ev10.1
PM7_Energy_Gap_ev8.382
PM7_Global_Hardness_ev4.191
PM7_Global_Softness_ev0.23860653781913624
PM7_Chemical_Potential_ev-5.909
PM7_Electronigativity_ev5.909
PM7_Back_Donation_Energy_ev-1.04775
PM7_Electrophilicity_ev4.1656264614650444
OPENEYE_Name(2~{S})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-4-carboxylato-2-[[(2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S})-4-methyl-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxo-butanoyl]amino]-6-azaniumyl-hexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)[O-])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCC[NH3+])CC(=O)N)CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C4CCC(=O)N4)O
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCNC(=[NH2])N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N
InChI1/C57H90N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,76H,3-13,18-29,58H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)(H4,60,61,64)(H4,62,63,65)/p+1/fC57H91N18O16/h58,64-73H,59-63H2/q+1
InChI_3D1S/C57H92N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,64-65,76H,3-13,18-29,58,60-63H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)/p+1/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
AuxInfo1/1/N:33,34,39,42,41,40,24,25,43,45,44,26,27,1,2,3,4,23,38,22,37,49,48,47,28,29,46,35,36,57,5,6,53,30,55,50,51,56,54,52,31,32,13,7,19,15,8,17,18,16,14,9,11,12,10,21,20,75,61,63,74,62,73,72,71,58,70,64,67,66,65,69,68,59,60,91,84,78,77,90,86,79,88,89,87,85,80,82,83,76,81/E:(1,2)(14,15)(16,17)(60,61)(62,63)(79,80)(90,91)/F:m/E:m/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNN+N+N+O-O-OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;;s7;s22;;;s24;s25;s24;s25;s8s23;s9s26;s10s27;;;s5;s13;s19;s37;;;;s39;s39;s40;s41;;s40;s41;s42;s11s43;s12s44;s14s36;s15s45;s16s35;s17s38;s18s46;s33s34s46;s7s30;s11s28s31;s12s29s32;s13;s20;s21;s9s53;s8s56;s14s50;s15s51;s17s52;s18s54;s16s55;s20s47;s21s48;d20;d21;s49;s10;s19;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;s6;s1;s2;s3;s4;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s73;s74;s74;s75;s75;s75;s91;/rC:3.0523,-5.2811,0;4.6361,-5.9896,0;2.6419,-6.1987,0;4.2257,-6.9071,0;4.0474,-5.1812,0;3.2265,-7.0164,0;-.3065,.9518,0;2.2261,.5435,0;10.7547,5.7897,0;12.2511,12.3307,0;9.4315,4.7346,0;11.1948,8.5837,0;5.3862,2.7099,0;7.6202,2.8061,0;10.4634,7.2672,0;5.5786,-1.7581,0;7.3899,.1704,0;4.1546,-1.2679,0;9.7201,-1.9674,0;5.8168,10.025,0;16.0241,6.9856,0;;1.0015,0,0;7.5335,6.4985,0;14.1524,10.114,0;8.3438,7.087,0;13.5643,10.9246,0;7.8448,5.5483,0;13.562,9.307,0;1.3133,.9518,0;9.1554,6.5001,0;12.6108,10.6181,0;1.5123,-2.2769,0;2.0168,-3.5981,0;4.7619,-3.5837,0;6.299,2.3016,0;8.8073,-1.5591,0;7.8944,-1.1508,0;10.8489,3.0051,0;8.4531,9.8015,0;13.4467,7.5834,0;11.7617,2.5968,0;9.9361,3.4134,0;9.367,9.3956,0;12.4523,7.478,0;2.8334,-1.7724,0;7.5392,10.2075,0;14.4412,7.6887,0;12.6746,2.1885,0;9.0232,3.8218,0;10.2809,8.9896,0;7.2119,1.8933,0;11.4579,7.3726,0;5.1702,-2.6709,0;6.9816,-.7424,0;3.2418,-.8596,0;2.4251,-2.6852,0;.5008,1.5426,0;8.8452,5.5446,0;12.6097,9.6135,0;4.5762,2.1236,0;4.9029,10.4309,0;15.6181,6.0717,0;11.5633,6.3782,0;2.3289,-.4512,0;8.6149,2.9089,0;9.875,8.0757,0;6.8035,.9804,0;4.2574,-2.2626,0;6.5733,-1.6553,0;6.6254,10.6134,0;15.4356,7.7941,0;5.9222,9.0305,0;17.0185,7.091,0;13.5874,1.7801,0;11.3008,12.642,0;10.5301,-1.381,0;-1.2577,1.2604,0;3.0362,1.1299,0;10.8601,4.7953,0;12.9958,12.9981,0;10.4262,4.8374,0;11.3002,7.5892,0;5.2834,3.7046,0;7.0338,3.6162,0;10.0575,6.3533,0;4.9922,-.948,0;8.3846,.2732,0;4.9646,-.6815,0;9.8229,-2.9621,0;2.8181,-7.9292,0;2.7597,-4.8757,0;5.1334,-5.9374,0;2.1444,-6.2486,0;4.52,-7.3113,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;7.2832,6.9314,0;7.077,6.2945,0;14.5245,10.448,0;14.5232,9.7786,0;8.6779,7.4591,0;8.0091,7.4584,0;13.362,11.3819,0;13.9977,11.174,0;7.3557,5.4441,0;7.8962,5.0509,0;13.9947,9.0564,0;13.359,8.8501,0;1.5638,1.3845,0;9.4048,6.9335,0;12.1134,10.5667,0;1.3081,-2.7333,0;1.7164,-1.8205,0;1.0559,-2.0727,0;1.5604,-3.3939,0;2.4732,-3.8022,0;1.8126,-4.0545,0;5.2183,-3.7879,0;4.3055,-3.3796,0;6.0949,1.8452,0;6.5032,2.758,0;8.6031,-2.0155,0;9.0114,-1.1027,0;7.6903,-1.6072,0;8.0986,-.6943,0;11.0531,3.4615,0;10.6447,2.5487,0;8.2502,9.3446,0;8.6561,10.2585,0;13.4994,7.0861,0;13.3941,8.0806,0;11.5576,2.1404,0;11.9659,3.0532,0;9.7319,2.957,0;10.1402,3.8699,0;9.57,9.8525,0;9.1641,8.9386,0;12.3996,7.9752,0;12.505,6.9808,0;3.2899,-1.9766,0;2.377,-1.5682,0;7.3363,9.7505,0;7.7422,10.6644,0;14.4939,7.1915,0;14.3885,8.1859,0;12.4704,1.732,0;12.8787,2.6449,0;8.5668,4.0259,0;10.4839,9.4466,0;7.6683,1.6891,0;11.4052,7.8698,0;5.6267,-2.8751,0;6.5252,-.5383,0;3.4459,-.4031,0;2.8815,-2.8894,0;.5,2.0426,0;4.6276,1.6262,0;4.1197,2.3277,0;4.4987,10.1367,0;4.8503,10.9281,0;15.9124,5.6674,0;15.1209,6.019,0;12.0202,6.1752,0;1.9239,-.7444,0;8.9081,2.5039,0;9.3778,8.023,0;6.3062,.929,0;3.8524,-2.5558,0;6.8665,-2.0603,0;6.5727,11.1107,0;15.6386,8.2511,0;6.3792,8.8276,0;5.518,8.7363,0;17.3128,6.6867,0;17.2215,7.5479,0;13.3832,1.3237,0;13.7916,2.2366,0;14.0438,1.576,0;2.3208,-7.9806,0;
DuplicatesChEBI190705
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190705.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190705.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190705.sdf