CompChem-Database: details for selected entry

ChEBI4727_s0_p0 (1906)

FormulaC69H115N23O13
MW1474.81
InChIKeyZIHYAUCIMOSJIH-RZPPDFNRNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms220
Number_Heavy_Atoms105
Number_Rings3
Number_Bonds222
Rotat_Bonds63
Unbranched_Chain5
Chiral_Centers11
ONatoms36
HB_Donor20
HB_Acceptor13
OpenEye_HB_Donors29
OpenEye_HB_Acceptors17
Lipinski_HB_Donors23
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-4.37
logP5.6695
PSA612.37
MR397.646
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-572.03197
PM7_Total_Energy_ev-18154.23468
PM7_Electronic_Energy_ev-344359.30857
PM7_Dipole_Debye4.00573
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.75
PM7_LUMO_Energy_ev0.028
PM7_COSMO_Area_square_ang1227.88
PM7_COSMO_Volue_cubic_ang1928.46
PM7_Electron_Affinity_ev-0.028
PM7_Ionization_Energy_ev8.75
PM7_Energy_Gap_ev8.778
PM7_Global_Hardness_ev4.389
PM7_Global_Softness_ev0.227842333105491
PM7_Chemical_Potential_ev-4.361
PM7_Electronigativity_ev4.361
PM7_Back_Donation_Energy_ev-1.09725
PM7_Electrophilicity_ev2.1665893141945776
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]pentyl]-1-[(2~{R})-2-[[(2~{S},3~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[2-[[2-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCCCN)CCCNC(=N)N)C(C)CC)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(cc1)O)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/f/h73,75,77,79-91H,72,74,76,78H2
InChI_3D1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t41-,45+,46-,47+,48+,49+,50-,51+,52+,53-,56-/m0/s1
AuxInfo1/1/N:32,33,34,35,36,37,42,1,2,3,43,44,47,46,45,28,4,5,49,51,50,48,29,6,7,8,9,54,57,56,55,30,52,53,39,38,40,41,67,68,69,10,11,12,60,63,65,64,58,59,66,62,31,15,16,61,17,18,23,21,22,24,20,13,19,14,27,26,25,78,79,74,72,77,71,76,70,75,92,91,90,81,82,84,87,88,80,83,85,89,86,73,105,95,96,97,98,103,101,102,104,100,93,99,94/E:(2,3)(4,5)(9,10)(17,18)(24,25)(26,27)(73,74)(75,76)(77,78)/F:m/E:(2,3)(4,5)(9,10)(17,18)(24,25)(26,27)/rA:220cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;;;;;;s28;s28;s13s29;;;;;;;s10;s11;s15;s16;s32;;s43;;;;s45;s43;s46;s47;;;s44;s45;s46;s47;s14s48;s17s52;s18s39;s19;s20s38;s21s49;s22s50;s23s51;s24s53;s33s34s52;s35s36s53;s37s42s61;w25;w26;w27;s14s30s31;s17;s25;s26;s27;s54;s60;s13s63;s15s41;s18s40;s19s58;s16s62;s21s59;s22s61;s23s64;s24s65;s20s66;s25s55;s26s56;s27s57;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;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;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s105;/rC:3.57,13.0076,0;2.7046,13.5088,0;3.5744,12.0076,0;1.8349,13.0049,0;2.7047,11.5037,0;-1.0607,16.684,0;-1.0581,14.949,0;-.0555,16.6855,0;-.0529,14.9506,0;1.8305,11.9998,0;-1.5569,15.8158,0;.4535,15.8188,0;1.8142,1.8173,0;.4981,3.2926,0;-4.0529,13.2139,0;-2.0503,11.4849,0;4.1767,-1.5512,0;-4.5569,15.8112,0;-.1379,4.6577,0;-.0477,9.7559,0;2.4467,.4506,0;1.0928,5.5256,0;.4567,6.8906,0;-.9103,7.5225,0;5.6912,5.3005,0;5.4176,9.0322,0;-3.0366,2.5551,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8711,5.3855,0;1.4438,-2.2804,0;1.8084,-3.6468,0;2.1868,8.1612,0;2.5508,9.5278,0;-1.6419,7.2534,0;.3163,11.1225,0;-2.5569,15.8142,0;-4.5543,14.0791,0;-2.5516,12.3501,0;-2.0058,5.8868,0;5.0464,1.9478,0;5.913,2.4469,0;3.0939,4.7966,0;3.6886,7.0295,0;-1.0393,4.2902,0;2.2286,4.2952,0;4.1799,1.4487,0;2.8233,6.5282,0;-.5406,5.157,0;2.8102,-1.9158,0;.8203,8.5251,0;6.7795,2.946,0;3.9592,5.2979,0;4.5538,7.5309,0;-1.538,3.4235,0;1.3634,3.7939,0;3.3112,-1.0503,0;-3.5569,15.8127,0;-.6393,5.5229,0;-.549,10.6211,0;3.3133,.9497,0;1.958,6.0269,0;-.0419,6.0238,0;-.045,8.0238,0;2.3093,-2.7813,0;1.6855,9.0265,0;-1.1406,6.3882,0;5.6927,4.3005,0;4.5508,9.5309,0;-3.5353,1.6884,0;.5008,1.5426,0;5.0432,-1.0522,0;6.5565,5.8019,0;6.2828,9.5335,0;-3.538,3.4204,0;7.6461,3.4451,0;-3.5584,16.8127,0;2.8142,1.8162,0;-3.0529,13.2154,0;-5.0556,14.9444,0;.8621,4.6592,0;-1.0503,11.4864,0;2.4457,-.5494,0;.226,6.0242,0;1.4567,6.8921,0;-.9087,6.5225,0;-.5463,8.8891,0;4.8244,5.7992,0;5.4191,8.0322,0;-2.0367,2.5567,0;1.3151,2.6838,0;-.3687,3.7913,0;-4.5516,12.3471,0;-2.549,10.6181,0;4.1756,-2.5512,0;-5.0582,16.6764,0;-.6366,3.7909,0;.9523,9.7574,0;1.5812,.9515,0;1.0943,4.5256,0;-.0446,7.7559,0;-1.7771,8.0212,0;1.4535,15.8204,0;4.0026,13.2583,0;2.7046,14.0088,0;4.0082,11.7589,0;1.4022,13.2555,0;2.7069,11.0037,0;-1.312,17.1163,0;-1.3081,14.516,0;.1925,17.1197,0;.1965,14.5172,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.6204,4.9529,0;-3.1218,5.8182,0;-3.3037,5.1349,0;1.6943,-1.8476,0;1.0111,-2.0299,0;1.1934,-2.7131,0;1.3757,-3.3963,0;2.2412,-3.8973,0;1.5579,-4.0796,0;2.6195,8.4119,0;1.7542,7.9105,0;2.4375,7.7286,0;2.8014,9.0952,0;2.3001,9.9604,0;2.9834,9.7785,0;-2.0745,7.0028,0;-1.8926,7.6861,0;-1.2093,7.5041,0;.0656,11.5551,0;.5669,10.6898,0;-2.5562,15.3142,0;-2.5577,16.3142,0;-4.1216,14.3298,0;-4.9869,13.8285,0;-2.119,12.6008,0;-2.9843,12.0995,0;-1.7552,5.4542,0;-2.2565,6.3195,0;5.296,1.5145,0;4.7969,2.3811,0;6.1625,2.0136,0;5.6634,2.8802,0;3.3446,4.3639,0;2.8432,5.2292,0;3.4379,7.4622,0;3.9392,6.5969,0;-1.4727,4.5396,0;-.6059,4.0409,0;2.4793,3.8626,0;1.978,4.7279,0;4.4294,1.0155,0;3.9303,1.882,0;3.074,6.0956,0;2.5726,6.9608,0;-.1072,4.9077,0;-.974,5.4064,0;3.243,-2.1663,0;2.3775,-1.6654,0;.5696,8.9578,0;1.0709,8.0925,0;7.0291,2.5127,0;6.53,3.3793,0;4.2098,4.8653,0;3.7085,5.7305,0;4.3032,7.9635,0;4.8045,7.0982,0;-1.9714,3.6728,0;-1.1046,3.1741,0;1.614,3.3613,0;3.5616,-.6176,0;-3.5562,15.3127,0;-1.0719,5.2723,0;-.9816,10.3705,0;3.5628,.5164,0;2.2087,5.5943,0;.3914,5.7745,0;.2057,7.5912,0;2.7421,-3.0318,0;1.4349,9.4591,0;-.708,6.6388,0;5.2601,4.0499,0;4.1181,9.2802,0;-3.2847,1.2557,0;5.0438,-.5522,0;5.476,-1.3026,0;6.9899,5.5525,0;6.5557,6.3019,0;6.2821,10.0335,0;6.7162,9.2842,0;-4.038,3.4196,0;-3.2886,3.8538,0;8.0788,3.1946,0;7.6466,3.9451,0;-3.9918,17.062,0;-3.1258,17.0634,0;3.0647,2.249,0;-2.8036,13.6488,0;-5.5556,14.9436,0;1.1114,5.0926,0;-.801,11.9198,0;2.0124,-.7989,0;.2252,6.5242,0;1.7061,7.3255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DuplicatesChEBI4727_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4727_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4727_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4727_s0_p0.sdf