CompChem-Database: details for selected entry

ChEBI177570_p0 (93830)

FormulaC64H83N17O12
MW1282.47
InChIKeyGJKXGJCSJWBJEZ-AFXNALKDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms93
Number_Rings8
Number_Bonds183
Rotat_Bonds43
Unbranched_Chain4
Chiral_Centers9
ONatoms29
HB_Donor16
HB_Acceptor13
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors16
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-2.31
logP4.0343
PSA447.33
MR349.392
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-455.92359
PM7_Total_Energy_ev-15694.02124
PM7_Electronic_Energy_ev-280512.38503
PM7_Dipole_Debye0.71557
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.435
PM7_LUMO_Energy_ev-0.378
PM7_COSMO_Area_square_ang938.33
PM7_COSMO_Volue_cubic_ang1552.55
PM7_Electron_Affinity_ev0.378
PM7_Ionization_Energy_ev8.435
PM7_Energy_Gap_ev8.057
PM7_Global_Hardness_ev4.0285
PM7_Global_Softness_ev0.24823135161970958
PM7_Chemical_Potential_ev-4.4065
PM7_Electronigativity_ev4.4065
PM7_Back_Donation_Energy_ev-1.007125
PM7_Electrophilicity_ev2.4099841442224155
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1~{H}-indol-3-ylmethyl)-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)N3CCCC3C(=O)NCC)CCCN=C(N)N)CC(C)C)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(CO)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(Cc7cnc[nH]7)NC(=O)C8CCC(=O)N8
Canonical_SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=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/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/f/h68,72-80H,65-66H2
InChI_3D1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1
AuxInfo1/1/N:44,45,46,55,1,2,3,4,51,39,5,6,9,10,52,40,7,8,11,12,38,37,54,41,53,47,48,49,50,14,15,13,56,16,64,19,20,21,25,24,17,18,22,23,43,57,58,59,60,61,62,63,42,26,28,30,31,32,33,34,35,27,29,36,72,73,65,74,66,67,68,69,70,76,77,78,79,80,75,81,71,93,92,82,84,86,87,88,89,90,91,83,85/E:(2,3)(17,18)(19,20)(65,66)/F:m/E:m/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;;;;;d5;d6;s7d8;d14s17;d15s18;d9s17;d10s18;s11d12;d13;;;;;;;;;;;;s26;s37;;s39;s39;s27s40;s28s38;;;;s19;s20;s21;s25;;s51;;s51;s44;;s29s52;s30s53;s31s47;s32s48;s33s49;s34s50;s35s56;s45s46s53;s13d16;d36s54;s14s22;s15s23;s16s25;s26s43;s29s41s42;s36;s36;s27s55;s28s62;s30s57;s32s58;s35s59;s31s60;s34s61;s33s63;d26;d27;d28;d29;d30;d31;d32;d33;d34;d35;s24;s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;s60;s61;s62;s63;s64;s67;s68;s69;s70;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s92;s93;/rC:;-7.4006,-1.4936,0;0,1.0058,0;-7.4006,-.4878,0;.868,-.4978,0;-6.5326,-1.9914,0;1.1482,-6.4541,0;2.7983,-5.918,0;.868,1.5138,0;-6.5326,.0202,0;1.4588,-7.4101,0;3.1089,-6.874,0;-6.1713,-8.0137,0;3.2858,.5023,0;-4.1148,-.9913,0;-4.6296,-8.5172,0;1.736,-.0012,0;-5.6646,-1.4948,0;1.8196,-5.7129,0;2.6938,-.3125,0;-4.7068,-1.8061,0;1.736,1.0058,0;-5.6646,-.4878,0;2.4407,-7.6249,0;-5.581,-7.2065,0;-10.0491,-4.1705,0;7.7111,-.6475,0;-7.8932,-4.9442,0;5.9929,-1.6254,0;4.5249,-1.9614,0;2.1527,-3.5018,0;3.6207,-3.1657,0;-3.1378,-3.3993,0;-5.2479,-4.9954,0;-.4925,-3.4505,0;5.1172,3.8731,0;-10.4573,-5.0833,0;-9.7123,-5.7527,0;9.1081,-2.8021,0;9.3179,-1.8228,0;8.1132,-2.9024,0;8.4525,-1.3186,0;-8.8442,-5.2531,0;9.8254,.9431,0;6.0851,-4.712,0;7.4974,-4.6381,0;1.5106,-4.7618,0;3.0028,-1.2636,0;-4.3978,-2.7572,0;-5.89,-6.2554,0;5.066,1.2279,0;5.375,.2768,0;6.0111,-3.2997,0;4.757,2.1789,0;8.8735,.6366,0;-1.7526,-2.8084,0;5.6839,-.6743,0;5.268,-2.6306,0;1.2016,-3.8107,0;3.3117,-2.2146,0;-4.0889,-3.7083,0;-6.199,-5.3043,0;-1.4436,-3.7595,0;6.7542,-3.9689,0;-5.5831,-8.8241,0;4.4481,3.13,0;2.6938,1.3169,0;-4.7068,-.1767,0;-4.6288,-7.5127,0;-9.0537,-4.2706,0;7.7046,-1.9893,0;6.0954,3.6652,0;4.8082,4.8242,0;7.9216,.3301,0;-7.15,-5.6133,0;4.7329,-.9833,0;4.5988,-3.3737,0;.2506,-4.1197,0;2.3607,-2.5236,0;-5.0399,-4.0172,0;-2.3947,-4.0685,0;-10.5503,-3.3052,0;6.7593,-.954,0;-7.6852,-3.966,0;5.3237,-2.3685,0;3.5738,-2.2704,0;2.8958,-4.1709,0;2.9515,-3.9088,0;-2.9298,-2.4212,0;-4.5048,-5.6645,0;-.2846,-2.4724,0;2.7497,-8.576,0;-2.0616,-1.8574,0;-.4327,-.2506,0;-7.8333,-1.7442,0;-.4337,1.2545,0;-7.8344,-.2391,0;.8677,-.9978,0;-6.5329,-2.4914,0;.6593,-6.3494,0;3.1324,-5.546,0;.868,2.0138,0;-6.5326,.5202,0;1.1231,-7.7806,0;3.5983,-6.9765,0;-6.6713,-8.0128,0;3.7858,.5023,0;-3.6148,-.9913,0;-4.2256,-8.8118,0;-10.7511,-5.4879,0;-10.8901,-4.833,0;-9.4187,-6.1574,0;-10.0838,-6.0873,0;9.6053,-2.8556,0;9.1065,-3.3021,0;9.5227,-1.3667,0;9.7931,-1.9784,0;8.2161,-3.3917,0;7.6377,-3.0569,0;8.7478,-.915,0;-8.6412,-5.71,0;9.6721,1.4191,0;9.9786,.4672,0;10.3013,1.0964,0;5.7135,-4.3774,0;6.4566,-5.0466,0;5.7505,-5.0836,0;7.1628,-5.0096,0;7.8319,-4.2665,0;7.8689,-4.9726,0;1.9861,-4.6073,0;1.0351,-4.9163,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-4.8734,-2.9117,0;-3.9223,-2.6027,0;-6.3655,-6.4099,0;-5.4145,-6.1009,0;4.5905,1.0734,0;5.5415,1.3823,0;5.8505,.4313,0;4.8994,.1223,0;5.6765,-3.6713,0;6.3457,-2.9282,0;4.2815,2.0244,0;5.2326,2.3334,0;9.0268,.1607,0;8.7203,1.1126,0;-1.2771,-2.6539,0;-2.2281,-2.9629,0;6.1595,-.5198,0;5.6026,-2.259,0;1.0472,-3.3352,0;3.7873,-2.0602,0;-3.9344,-4.1838,0;-6.3535,-4.8288,0;-1.2891,-4.235,0;7.0888,-3.5973,0;2.8483,1.7924,0;-4.5523,.2988,0;-4.2246,-7.2184,0;-8.7201,-3.8982,0;6.2498,3.1896,0;6.4299,4.0367,0;5.1428,5.1957,0;4.3192,4.9282,0;7.551,.6657,0;-7.254,-6.1024,0;4.3613,-.6487,0;4.7533,-3.8492,0;.1466,-4.6088,0;1.9891,-2.189,0;-5.4115,-3.6827,0;-2.4987,-4.5575,0;3.2388,-8.68,0;-1.727,-1.4858,0;
DuplicatesChEBI177570_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177570_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177570_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177570_p0.sdf