CompChem-Database: details for selected entry

ChEBI177637_p0 (93901)

FormulaC47H76N16O13
MW1073.22
InChIKeyZAJHBCDPAUKEPU-SQMFYTTLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms76
Number_Rings2
Number_Bonds153
Rotat_Bonds43
Unbranched_Chain4
Chiral_Centers9
ONatoms29
HB_Donor15
HB_Acceptor13
OpenEye_HB_Donors21
OpenEye_HB_Acceptors14
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-7.46
logP1.6924
PSA496.52
MR276.955
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-578.95649
PM7_Total_Energy_ev-13621.54727
PM7_Electronic_Energy_ev-207661.24121
PM7_Dipole_Debye8.34026
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.775
PM7_LUMO_Energy_ev0.35
PM7_COSMO_Area_square_ang872.67
PM7_COSMO_Volue_cubic_ang1330.65
PM7_Electron_Affinity_ev-0.35
PM7_Ionization_Energy_ev8.775
PM7_Energy_Gap_ev9.125
PM7_Global_Hardness_ev4.5625
PM7_Global_Softness_ev0.2191780821917808
PM7_Chemical_Potential_ev-4.2125
PM7_Electronigativity_ev4.2125
PM7_Back_Donation_Energy_ev-1.140625
PM7_Electrophilicity_ev1.9446746575342466
OPENEYE_Name(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CCCN=C(N)N)CC(=O)N)CC(=O)O)C(C)C)NC(=O)C(CCCN=C(N)N)N
Canonical_SMILESCC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)N)Cc1ccccc1)CC(=O)O)CCCN=C(N)N)C
InChI1/C47H76N16O13/c1-5-25(4)37(45(75)76)62-40(70)28(15-10-18-55-47(52)53)58-41(71)30(21-33(49)64)57-34(65)23-56-39(69)31(22-35(66)67)60-43(73)32-16-11-19-63(32)44(74)36(24(2)3)61-42(72)29(20-26-12-7-6-8-13-26)59-38(68)27(48)14-9-17-54-46(50)51/h6-8,12-13,24-25,27-32,36-37H,5,9-11,14-23,48H2,1-4H3,(H2,49,64)(H,56,69)(H,57,65)(H,58,71)(H,59,68)(H,60,73)(H,61,72)(H,62,70)(H,66,67)(H,75,76)(H4,50,51,54)(H4,52,53,55)/f/h56-62,66,75H,49-53H2
InChI_3D1S/C47H76N16O13/c1-5-25(4)37(45(75)76)62-40(70)28(15-10-18-55-47(52)53)58-41(71)30(21-33(49)64)57-34(65)23-56-39(69)31(22-35(66)67)60-43(73)32-16-11-19-63(32)44(74)36(24(2)3)61-42(72)29(20-26-12-7-6-8-13-26)59-38(68)27(48)14-9-17-54-46(50)51/h6-8,12-13,24-25,27-32,36-37H,5,9-11,14-23,48H2,1-4H3,(H2,49,64)(H,56,69)(H,57,65)(H,58,71)(H,59,68)(H,60,73)(H,61,72)(H,62,70)(H,66,67)(H,75,76)(H4,50,51,54)(H4,52,53,55)/t25-,27-,28-,29-,30-,31-,32-,36-,37-/m0/s1
AuxInfo1/1/N:24,25,26,27,32,1,2,3,33,34,20,4,5,35,36,21,37,38,22,28,29,31,30,46,47,6,43,44,41,42,40,23,9,10,16,39,45,14,11,15,13,12,7,8,17,18,19,56,51,52,53,54,55,48,49,58,60,62,61,57,59,63,50,66,67,73,75,71,68,72,70,69,64,65,74,76/E:(2,3)(7,8)(12,13)(50,51)(52,53)(66,67)(75,76)/F:24,25,26,27,32,1,2,3,33,34,20,4,5,35,36,21,37,38,22,28,29,31,30,46,47,6,43,44,41,42,40,23,9,10,16,39,45,14,11,15,13,12,7,8,17,18,19,56,51,52,53,54,55,48,49,58,60,62,61,57,59,63,50,66,67,75,73,71,68,72,70,69,64,65,76,74/E:(2,3)(7,8)(12,13)(50,51)(52,53)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;s20;s20;s7s21;;;;;s6;s9;s10;s16;s24;;;s33;s34;s33;s34;s8;s11s31;s12s28;s13s29;s14s35;s15s36;s17;s25s26s39;s27s32s45;d18s37;d19s38;s8s22s23;s9;s18;s18;s19;s19;s43;s7s40;s11s30;s12s39;s10s42;s14s41;s13s44;s15s45;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;s60;s61;s62;s63;s75;s76;/rC:-5.8422,4.0561,0;-5.8436,3.056,0;-4.9784,4.5599,0;-4.9723,2.5548,0;-4.1071,4.0586,0;-4.0996,3.0535,0;1.8142,1.8173,0;.4981,3.2926,0;5.3059,-5.9807,0;4.3096,-2.5155,0;3.8124,.0831,0;-1.8673,2.923,0;3.4412,-4.7466,0;-2.3634,.3241,0;2.0745,-5.3791,0;5.0464,1.9478,0;-.2919,-5.7426,0;-4.3554,-4.8751,0;4.069,-10.5774,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.9292,-8.84,0;-.7368,5.1567,0;.6287,5.5249,0;.9382,-7.61,0;-3.2328,2.5548,0;4.8068,-5.1141,0;3.8105,-1.6489,0;4.1799,1.4487,0;-.4283,-7.9746,0;-3.8594,-2.2762,0;3.5717,-7.9788,0;-3.3607,-1.4095,0;3.0727,-7.1123,0;-4.3581,-3.143,0;4.0708,-8.8454,0;-.3687,3.7913,0;3.3133,.9497,0;-2.366,2.0562,0;4.3078,-4.2475,0;-2.862,-.5427,0;2.5736,-6.2457,0;.5736,-6.2436,0;.13,4.6581,0;.0727,-7.1091,0;-4.8567,-4.0098,0;4.5699,-9.7119,0;.5008,1.5426,0;6.3059,-5.9817,0;-4.8541,-5.7419,0;-3.3554,-4.8736,0;3.069,-10.5764,0;4.5681,-11.444,0;-1.9953,-1.0413,0;2.8142,1.8162,0;3.3115,-.7824,0;-.8673,2.9245,0;3.8087,-3.381,0;-2.8647,1.1894,0;3.4401,-5.7466,0;1.0745,-5.3781,0;1.3151,2.6838,0;1.3634,3.7939,0;4.805,-6.8461,0;5.3096,-2.5166,0;4.8124,.082,0;-2.3687,3.7882,0;2.5757,-4.2457,0;-1.3634,.3256,0;2.5754,-4.5136,0;5.9119,1.4469,0;-1.1585,-6.2417,0;5.0475,2.9478,0;-.2908,-4.7426,0;-6.2756,4.3054,0;-6.2766,2.806,0;-4.9798,5.0599,0;-4.973,2.0548,0;-3.6752,4.3106,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4964,-9.0905,0;-1.3619,-8.5896,0;-1.1796,-9.2728,0;-.9861,4.7233,0;-.4874,5.5901,0;-1.1702,5.4061,0;1.0621,5.2755,0;.1953,5.7742,0;.878,5.9582,0;1.1886,-7.1772,0;.6877,-8.0427,0;1.3709,-7.8604,0;-3.4821,2.1214,0;-2.9835,2.9882,0;4.3736,-5.3636,0;5.2401,-4.8646,0;4.2438,-1.3994,0;3.3773,-1.8985,0;4.4294,1.0155,0;3.9303,1.882,0;-.861,-7.7241,0;.0045,-8.225,0;-4.2928,-2.0269,0;-3.426,-2.5256,0;3.1385,-8.2284,0;4.005,-7.7293,0;-2.9273,-1.6588,0;-3.7941,-1.1601,0;2.6394,-7.3618,0;3.5059,-6.8627,0;-4.7915,-2.8937,0;-3.9247,-3.3924,0;4.5041,-8.5958,0;3.6375,-9.0949,0;-.8021,4.0406,0;2.88,.7001,0;-1.9326,1.8068,0;4.741,-3.998,0;-3.2954,-.2933,0;2.1403,-6.4952,0;1.0063,-6.494,0;.5634,4.4087,0;-.3601,-6.8586,0;6.5564,-5.549,0;6.5555,-6.415,0;-5.3541,-5.7426,0;-4.6034,-6.1745,0;-3.1048,-5.3062,0;-3.1061,-4.4402,0;2.8194,-10.1431,0;2.8185,-11.0091,0;4.3176,-11.8767,0;5.0681,-11.4445,0;-1.9945,-1.5413,0;-1.5626,-.7907,0;3.0647,2.249,0;2.8115,-.7818,0;-.6167,2.4919,0;3.3087,-3.3805,0;-3.3647,1.1886,0;3.8729,-5.9971,0;.825,-4.9448,0;5.4808,3.1974,0;-.7236,-4.4922,0;
DuplicatesChEBI177637_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177637_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177637_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177637_p0.sdf