CompChem-Database: details for selected entry

ChEBI3165_s0_p0 (1063)

FormulaC50H73N15O11
MW1060.22
InChIKeyQXZGBUJJYSLZLT-QRPWTGEDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms76
Number_Rings5
Number_Bonds153
Rotat_Bonds39
Unbranched_Chain4
Chiral_Centers8
ONatoms26
HB_Donor12
HB_Acceptor11
OpenEye_HB_Donors17
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-4.77
logP1.2813
PSA413.78
MR287.294
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-416.97366
PM7_Total_Energy_ev-13170.03709
PM7_Electronic_Energy_ev-207687.71237
PM7_Dipole_Debye6.76807
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.965
PM7_LUMO_Energy_ev0.129
PM7_COSMO_Area_square_ang815.79
PM7_COSMO_Volue_cubic_ang1297.87
PM7_Electron_Affinity_ev-0.129
PM7_Ionization_Energy_ev8.965
PM7_Energy_Gap_ev9.094
PM7_Global_Hardness_ev4.547
PM7_Global_Softness_ev0.21992522542335605
PM7_Chemical_Potential_ev-4.418
PM7_Electronigativity_ev4.418
PM7_Back_Donation_Energy_ev-1.13675
PM7_Electrophilicity_ev2.146329887838135
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{R})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{R})-1-[(2~{S})-1-[(2~{S})-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc3ccccc3)CO)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCNC(=N)N)N
Canonical_SMILESOC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N
InChI1/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/f/h52,54,56-62,75H,53,55H2
InChI_3D1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37+,38+,39-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,39,40,25,26,24,7,8,9,10,41,42,28,29,27,43,44,32,30,31,36,37,38,45,11,12,46,50,48,49,47,34,35,33,18,19,20,14,15,16,17,13,21,22,23,58,51,56,52,57,64,65,59,62,63,60,61,55,53,54,76,71,72,73,67,68,69,70,66,74,75/E:(3,4)(5,6)(12,13)(14,15)(52,53)(54,55)(75,76)/F:1,2,3,4,5,6,39,40,25,26,24,7,8,9,10,41,42,28,29,27,43,44,32,30,31,36,37,38,45,11,12,46,50,48,49,47,34,35,33,18,19,20,14,15,16,17,13,21,22,23,58,51,56,52,57,64,65,59,62,63,60,61,55,53,54,76,71,72,73,67,68,69,70,66,75,74/E:(3,4)(5,6)(12,13)(14,15)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;;s24;s25;s26;s25;s24;s26;s13s27;s14s28;s15s29;s11;s12;s18;;;s39;s40;s39;s40;;s16s41;s17s45;s19s36;s20s37;s21s42;w22;w23;s13s30s34;s16s31s33;s17s32s35;s22;s23;s46;s14s38;s15s49;s19s47;s18s48;s20s50;s22s43;s23s44;d13;d14;d15;d16;d17;d18;d19;d20;d21;s21;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;s56;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s75;s76;/rC:9.6641,7.6205,0;12.9466,9.3949,0;8.8013,8.1262,0;9.6633,6.6204,0;12.9505,10.3949,0;12.0814,8.8933,0;7.929,7.6267,0;8.791,6.121,0;12.0806,10.8984,0;11.2115,9.3968,0;7.9194,6.6216,0;11.2066,10.4019,0;1.8142,1.8173,0;3.2929,3.1296,0;7.9747,10.5393,0;.4981,3.2926,0;6.2811,9.7168,0;5.0323,5.1232,0;5.407,7.4879,0;8.6101,11.9047,0;8.9787,14.2703,0;-3.8373,6.786,0;12.945,16.4001,0;;5.1055,1.3106,0;5.79,13.0104,0;1.0015,0,0;5.1081,2.3121,0;6.7915,13.0083,0;4.1529,1.0066,0;-.3065,.9518,0;5.4815,12.0593,0;1.3133,.9518,0;4.1571,2.6264,0;7.1013,12.0558,0;6.4006,5.7522,0;10.3411,10.9028,0;4.1644,4.6264,0;-2.1022,4.7886,0;11.2108,14.4019,0;-1.2355,4.2899,0;10.3443,13.9028,0;-2.969,5.2873,0;12.0774,14.901,0;4.5454,8.7231,0;-.3687,3.7913,0;5.4133,9.2199,0;5.9038,6.62,0;9.4756,11.4038,0;9.4777,13.4038,0;-2.9721,7.2873,0;12.0795,16.901,0;3.5642,1.8154,0;.5008,1.5426,0;6.2875,11.4667,0;-4.7041,7.2847,0;13.8116,16.8992,0;.13,4.6581,0;3.2966,4.1296,0;8.9747,10.5383,0;5.9101,8.3521,0;5.0359,6.1232,0;8.6112,12.9047,0;-3.8358,5.786,0;12.944,15.4001,0;1.3151,2.6838,0;2.4251,2.6327,0;7.4738,9.6738,0;1.3634,3.7939,0;7.1453,9.2136,0;5.8965,4.62,0;4.407,7.4915,0;7.7436,11.4056,0;9.4796,15.1358,0;7.9787,14.2714,0;3.6776,8.2263,0;10.098,7.8689,0;13.3793,9.1444,0;8.8039,8.6261,0;10.0958,6.3695,0;13.3842,10.6438,0;12.0816,8.3933,0;7.4976,7.8796,0;8.7906,5.621,0;12.0826,11.3984,0;10.7789,9.146,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;5.8429,13.5076,0;5.301,13.1145,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;7.2807,13.112,0;6.7399,13.5056,0;4.3548,.5492,0;3.7196,.7571,0;-.7634,.7487,0;-.5571,1.3845,0;5.025,12.2633,0;5.23,11.6271,0;1.7697,.7476,0;4.3625,3.0823,0;7.5582,12.259,0;5.9667,5.5038,0;6.649,5.3183,0;10.5916,11.3356,0;10.0906,10.4701,0;4.4129,4.1925,0;3.916,5.0603,0;-1.8529,5.222,0;-2.3516,4.3552,0;10.9613,14.8352,0;11.4604,13.9686,0;-1.4848,3.8566,0;-.9861,4.7233,0;10.5938,13.4696,0;10.0948,14.3361,0;-2.7197,5.7207,0;-3.2184,4.8539,0;11.8279,15.3343,0;12.3269,14.4677,0;4.297,9.157,0;4.7939,8.2892,0;-.618,3.3579,0;5.1649,9.6538,0;6.3377,6.8684,0;9.7261,11.8365,0;9.7273,12.9705,0;-2.5387,7.038,0;11.6463,16.6515,0;-4.7049,7.7847,0;-5.1368,7.034,0;14.2443,16.6487,0;13.8121,17.3992,0;-.1206,5.0907,0;.63,4.6588,0;2.8645,4.3811,0;9.2242,10.105,0;6.4101,8.3502,0;4.6038,6.3748,0;8.1784,13.1551,0;-4.2684,5.5353,0;13.3767,15.1496,0;7.7291,14.7047,0;3.2455,8.4778,0;
DuplicatesChEBI3165_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3165_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3165_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3165_s0_p0.sdf