CompChem-Database: details for selected entry

ChEBI177856_p0 (94100)

FormulaC55H76N16O12
MW1153.31
InChIKeyDGCPIBPDYFLAAX-ZPOCAXEQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms83
Number_Rings6
Number_Bonds164
Rotat_Bonds41
Unbranched_Chain4
Chiral_Centers8
ONatoms28
HB_Donor15
HB_Acceptor13
OpenEye_HB_Donors17
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-4.29
logP1.9417
PSA431.54
MR308.241
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-479.44711
PM7_Total_Energy_ev-14308.00423
PM7_Electronic_Energy_ev-226814.97813
PM7_Dipole_Debye12.90957
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.668
PM7_LUMO_Energy_ev-0.621
PM7_COSMO_Area_square_ang903.74
PM7_COSMO_Volue_cubic_ang1404.51
PM7_Electron_Affinity_ev0.621
PM7_Ionization_Energy_ev8.668
PM7_Energy_Gap_ev8.047
PM7_Global_Hardness_ev4.0235
PM7_Global_Softness_ev0.24853982850751832
PM7_Chemical_Potential_ev-4.6445
PM7_Electronigativity_ev4.6445
PM7_Back_Donation_Energy_ev-1.005875
PM7_Electrophilicity_ev2.680673574002734
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC)CCCN=C(N)N)CC(C)C)Cc4ccc(cc4)O)CO)NC(=O)C(Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6
Canonical_SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)CO)CC(C)C)CCCN=C(N)N
InChI1/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/f/h59,62-70H,56-57H2
InChI_3D1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
AuxInfo1/1/N:36,37,38,47,1,2,43,31,3,6,44,32,4,5,7,8,30,29,46,33,45,39,40,41,10,9,42,48,11,55,13,14,17,16,12,15,35,49,51,50,52,53,54,34,18,22,23,20,24,25,26,27,19,21,28,62,63,56,64,57,58,66,59,60,68,67,69,70,65,71,61,83,82,72,76,77,74,78,79,80,81,73,75/E:(2,3)(13,14)(15,16)(56,57)/F:m/E:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d10s12;d6s12;s7d8;d9;;;;;;;;;;;;s18;s29;;s31;s31;s19s32;s20s30;;;;s13;s14;s17;s22;;s43;;s43;s36;;s21s44;s23s39;s24s45;s25s40;s26s41;s27s48;s37s38s45;s9d11;d28s46;s10s15;s11s17;s18s35;s21s33s34;s28;s28;s19s47;s20s53;s23s42;s24s49;s22s51;s27s50;s26s52;s25s54;d18;d19;d20;d21;d22;d23;d24;d25;d26;d27;s16;s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s58;s59;s60;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s82;s83;/rC:;0,1.0058,0;.868,-.4978,0;3.8555,2.1463,0;5.5056,2.6823,0;.868,1.5138,0;3.5449,3.1023,0;5.195,3.6384,0;1.2293,-6.5201,0;3.2858,.5023,0;2.771,-7.0236,0;1.736,-.0012,0;4.8343,1.9412,0;2.6938,-.3125,0;1.736,1.0058,0;4.2131,3.8532,0;1.8196,-5.7129,0;-2.6485,-2.6769,0;12.3998,2.1712,0;-.4925,-3.4505,0;10.6816,1.1933,0;8.3094,-.3471,0;5.9929,-1.6254,0;9.2136,.8572,0;3.6207,-3.1657,0;2.1527,-3.5018,0;4.5249,-1.9614,0;9.8059,6.6917,0;-3.0566,-3.5897,0;-2.3117,-4.2591,0;13.7968,.0165,0;14.0066,.9958,0;12.8019,-.0838,0;13.1412,1.5001,0;-1.4436,-3.7595,0;14.514,3.7618,0;10.7737,-1.8934,0;12.186,-1.8194,0;5.375,.2768,0;3.0028,-1.2636,0;1.5106,-4.7618,0;7.6402,-1.0902,0;9.7547,4.0465,0;10.0636,3.0954,0;10.6998,-.4811,0;9.4457,4.9975,0;13.5622,3.4553,0;6.0111,-3.2997,0;10.3726,2.1443,0;5.6839,-.6743,0;9.9567,.1881,0;3.3117,-2.2146,0;1.2016,-3.8107,0;5.268,-2.6306,0;11.4429,-1.1503,0;1.8175,-7.3305,0;9.1367,5.9486,0;2.6938,1.3169,0;2.7718,-6.0191,0;-1.6531,-2.777,0;12.3933,.8293,0;10.784,6.4838,0;9.4969,7.6428,0;12.6103,3.1488,0;.2506,-4.1197,0;6.971,-1.8333,0;9.4215,1.8354,0;9.2875,-.5551,0;4.7329,-.9833,0;2.3607,-2.5236,0;4.5988,-3.3737,0;-3.1497,-1.8116,0;11.4479,1.8647,0;-.2846,-2.4724,0;10.0124,.4501,0;8.0004,.604,0;5.3237,-2.3685,0;8.2625,.5483,0;2.9515,-3.9088,0;2.8958,-4.1709,0;3.5738,-2.2704,0;3.9041,4.8043,0;6.7542,-3.9689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.5215,1.7742,0;5.9945,2.5777,0;.868,2.0138,0;3.0555,3.2048,0;5.5307,4.0089,0;.7293,-6.5192,0;3.7858,.5023,0;3.175,-7.3182,0;-3.3505,-3.9942,0;-3.4895,-3.3394,0;-2.018,-4.6638,0;-2.6832,-4.5937,0;14.2939,-.0369,0;13.7951,-.4835,0;14.2114,1.4519,0;14.4817,.8402,0;12.9048,-.5731,0;12.3264,-.2382,0;13.4364,1.9036,0;-1.2406,-4.2164,0;14.3608,4.2377,0;14.6673,3.2858,0;14.99,3.915,0;10.4022,-1.5588,0;11.1453,-2.228,0;10.4392,-2.2649,0;12.5206,-1.4479,0;11.8514,-2.191,0;12.5576,-2.154,0;5.8505,.4313,0;4.8994,.1223,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.0351,-4.9163,0;1.9861,-4.6073,0;8.0118,-1.4248,0;7.2687,-.7556,0;9.2791,3.892,0;10.2302,4.201,0;10.5392,3.2499,0;9.5881,2.9409,0;10.3652,-.8527,0;11.0344,-.1096,0;8.9702,4.8431,0;9.9212,5.152,0;13.7154,2.9793,0;13.4089,3.9312,0;5.6765,-3.6713,0;6.3457,-2.9282,0;10.8481,2.2988,0;6.1595,-.5198,0;10.2913,.5596,0;3.7873,-2.0602,0;1.0472,-3.3352,0;5.6026,-2.259,0;11.7775,-.7787,0;2.8483,1.7924,0;3.176,-5.7248,0;-1.3195,-2.4046,0;10.9385,6.0082,0;11.1186,6.8553,0;9.8315,8.0144,0;9.0078,7.7468,0;12.2396,3.4843,0;.1466,-4.6088,0;7.1255,-2.3089,0;9.05,2.1699,0;9.442,-1.0306,0;4.3613,-.6487,0;1.9891,-2.189,0;4.7533,-3.8492,0;3.4151,4.9082,0;6.6503,-4.458,0;
DuplicatesChEBI177856_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177856_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177856_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177856_p0.sdf