CompChem-Database: details for selected entry

CHEMBL5199572_s0_p0 (2542550)

FormulaC60H100IN23O19
MW1574.5
InChIKeySLFKUJUVTIRJLB-HCMIKDTMNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms204
Number_Heavy_Atoms103
Number_Rings3
Number_Bonds206
Rotat_Bonds65
Unbranched_Chain6
Chiral_Centers14
ONatoms42
HB_Donor24
HB_Acceptor19
OpenEye_HB_Donors31
OpenEye_HB_Acceptors23
Lipinski_HB_Donors25
Lipinski_HB_Acceptors42
Lipinski_Violations3
XLogP30
XLogP-7.99
logP1.4942
PSA714.08
MR374.184
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-793.3333
PM7_Total_Energy_ev-18840.91365
PM7_Electronic_Energy_ev-343014.92241
PM7_Dipole_Debye5.77547
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.465
PM7_LUMO_Energy_ev-0.115
PM7_COSMO_Area_square_ang1192.61
PM7_COSMO_Volue_cubic_ang1777.73
PM7_Electron_Affinity_ev0.115
PM7_Ionization_Energy_ev8.465
PM7_Energy_Gap_ev8.35
PM7_Global_Hardness_ev4.175
PM7_Global_Softness_ev0.23952095808383234
PM7_Chemical_Potential_ev-4.29
PM7_Electronigativity_ev4.29
PM7_Back_Donation_Energy_ev-1.04375
PM7_Electrophilicity_ev2.2040838323353293
OPENEYE_Name(4~{S})-5-[[(1~{S},2~{S})-1-[[(1~{S})-2-[[(1~{R})-5-amino-1-carbamoyl-pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2~{S})-2-[[(2~{S})-6-[[(3~{R})-3-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-ium-3-id-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]amino]hexanoylamino]-3-carboxy-propanoyl]amino]-2-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoic acid
SMILESc1c(c-2c([n-]cnc2[n+]1C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(C(=O)O)CC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCCN)C)C(C)O)CCC(=O)O)CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)N)O)O)N)I
Canonical_SMILESNCCCC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCNC(=N)N)CCCCNC(=O)C[C@H](C(=O)O)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1nc[nH]c2N)I)CCCNC(=N)N)CCC(=O)O)C
InChI1/C60H100IN23O19/c1-28(63)49(93)79-34(15-11-23-72-59(66)67)52(96)80-33(14-7-10-21-70-39(87)25-37(58(101)102)77-38(86)17-5-4-9-22-71-56(100)45-43(90)44(91)57(103-45)84-26-31(61)41-46(64)74-27-75-48(41)84)51(95)81-35(16-12-24-73-60(68)69)53(97)82-36(18-19-40(88)89)54(98)83-42(30(3)85)55(99)76-29(2)50(94)78-32(47(65)92)13-6-8-20-62/h26-30,32-37,42-45,57,85,90-91H,4-25,62-63H2,1-3H3,(H24,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,86,87,88,89,92,93,94,95,96,97,98,99,100,101,102)/f/h66,68,70-73,76-83,88,101H,64-65,67,69H2
InChI_3D1S/C60H101IN23O19/c1-28(63)49(93)79-34(15-11-23-72-59(66)67)52(96)80-33(14-7-10-21-70-39(87)25-37(58(101)102)77-38(86)17-5-4-9-22-71-56(100)45-43(90)44(91)57(103-45)84-26-31(61)41-46(64)74-27-75-48(41)84)51(95)81-35(16-12-24-73-60(68)69)53(97)82-36(18-19-40(88)89)54(98)83-42(30(3)85)55(99)76-29(2)50(94)78-32(47(65)92)13-6-8-20-62/h26-30,32-37,42-45,57,85,90-91H,4-25,62-64H2,1-3H3,(H2,65,92)(H,70,87)(H,71,100)(H,74,75)(H,76,99)(H,77,86)(H,78,94)(H,79,93)(H,80,96)(H,81,95)(H,82,97)(H,83,98)(H,88,89)(H,101,102)(H4,66,67,72)(H4,68,69,73)/t28-,29-,30-,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/m0/s1
AuxInfo1/6/N:26,27,28,34,32,35,36,38,37,39,41,40,42,43,45,44,30,33,31,46,48,47,50,49,29,1,2,52,53,60,4,51,56,57,55,54,59,9,8,18,3,58,23,24,22,5,10,6,11,12,15,16,14,13,17,7,25,19,21,20,103,70,71,66,67,64,69,63,68,73,72,83,82,61,62,75,81,74,77,79,78,76,80,65,102,86,85,95,98,100,101,87,88,89,92,93,91,90,94,84,96,99,97/E:(66,67)(68,69)(88,89)(101,102)/F:26,27,28,34,32,35,36,38,37,39,41,40,42,43,45,44,30,33,31,46,48,47,50,49,29,1,2,52,53,60,4,51,56,57,55,54,59,9,8,18,3,58,23,24,22,5,10,6,11,12,15,16,14,13,17,7,25,19,21,20,103,70,71,66,67,64,69,63,68,73,72,83,82,61,62,75,81,74,77,79,78,76,80,65,102,86,85,98,95,100,101,87,88,89,92,93,91,90,94,84,99,96,97/rA:203cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;;;;;;;;;;;;;;;;s7;s22;s23;s24;;;;s8;s9;s18;s30;s31;s32;;;s34;s35;s36;;;s35;s36;s40;s41;s38;s37;s39;s40;s41;s10s42;s11s26;s12s27;s13s33;s14s44;s15s43;s16s45;s17;s19s29;s28s58;s2s5;d2s6;w20;w21;s1d6s25;s5;s10;s20;s21;s46;s52;s7s47;s8s48;s12s51;s17s53;s14s54;s11s57;s15s55;s16s56;s13s58;s9s59;s20s49;s21s50;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;s22s25;s18;s19;s23;s24;s60;s4;s1;s2;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;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;s52;s53;s54;s55;s56;s57;s58;s59;s60;s63;s64;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s98;s99;s100;s101;s102;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-1.8258,.1969,0;-.9578,-1.3181,0;3.3083,-3.9484,0;11.3954,-9.8304,0;8.0555,-8.472,0;20.669,-7.964,0;16.2863,-16.4789,0;22.9835,-8.5765,0;21.8917,-11.9446,0;19.2554,-12.1689,0;16.9409,-11.5564,0;16.1708,-14.0876,0;23.2079,-11.2127,0;22.1967,-15.0921,0;10.3662,-7.8452,0;19.3786,-17.0389,0;11.434,-12.9497,0;1.893,-2.919,0;1.3943,-3.7857,0;.415,-3.5764,0;.309,-2.5805,0;14.4588,-17.2915,0;24.3035,-9.084,0;24.4267,-13.954,0;10.5867,-9.2422,0;7.2468,-7.8838,0;21.7904,-14.1783,0;6.4381,-7.2956,0;21.3842,-13.2646,0;5.6294,-6.7074,0;22.0903,-6.2377,0;14.7353,-11.1887,0;4.8206,-6.1192,0;21.684,-5.3239,0;13.9266,-10.6005,0;19.1542,-14.4027,0;13.9652,-13.7199,0;22.4965,-7.1514,0;15.544,-11.7769,0;18.7479,-13.4889,0;14.7739,-14.3081,0;21.2777,-4.4102,0;4.0119,-5.531,0;13.1179,-10.0123,0;19.5605,-15.3164,0;13.1565,-13.1317,0;21.5828,-7.5577,0;15.3725,-16.8852,0;23.3898,-9.4903,0;20.9779,-12.3508,0;18.3417,-12.5752,0;16.3527,-12.3651,0;15.5826,-14.8963,0;23.6141,-12.1265,0;9.778,-8.654,0;24.0204,-13.0402,0;-2.6938,-.311,0;-1.8258,-1.8147,0;18.3841,-16.9339,0;11.329,-13.9442,0;0,-1.6294,0;-1.8258,1.1969,0;19.8603,-7.3758,0;19.7848,-17.9526,0;10.6253,-12.3615,0;20.8715,-3.4964,0;15.7788,-17.799,0;3.2032,-4.9428,0;12.3092,-9.4241,0;21.989,-8.4715,0;23.7961,-10.404,0;20.0641,-12.7571,0;16.3913,-15.4845,0;17.9354,-11.6614,0;15.7645,-13.1738,0;22.7004,-12.5328,0;8.9693,-8.0658,0;19.9668,-16.2302,0;12.3477,-12.5435,0;4.222,-3.5421,0;11.2904,-10.8248,0;7.9505,-9.4665,0;20.564,-8.9585,0;17.095,-17.0671,0;23.5717,-7.7678,0;21.9967,-10.9501,0;19.3605,-11.1744,0;16.5347,-10.6426,0;17.1653,-14.1926,0;22.2134,-11.1077,0;23.1912,-15.1971,0;9.9599,-6.9315,0;1.227,-2.1725,0;21.6085,-15.9008,0;11.3606,-7.9503,0;.8532,-5.45,0;-1.335,-3.5773,0;24.9341,-12.634,0;.309,.951,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.2285,-2.5483,0;1.8512,-3.9888,0;.3625,-4.0737,0;-.18,-2.6847,0;14.2556,-16.8346,0;14.6619,-17.7484,0;14.0019,-17.4946,0;24.1004,-8.6271,0;24.5067,-9.5409,0;24.7604,-8.8809,0;24.8835,-13.7509,0;23.9698,-14.1571,0;24.6298,-14.4109,0;10.8808,-8.8378,0;10.2926,-9.6465,0;7.5409,-7.4795,0;6.9527,-8.2882,0;21.3336,-14.3815,0;22.2473,-13.9752,0;6.144,-7.7,0;6.7322,-6.8913,0;20.9273,-13.4677,0;21.841,-13.0614,0;5.3353,-7.1118,0;5.9235,-6.3031,0;21.6334,-6.4408,0;22.5471,-6.0346,0;14.4412,-11.593,0;15.0294,-10.7843,0;4.5265,-6.5236,0;5.1147,-5.7149,0;21.2271,-5.5271,0;22.1409,-5.1208,0;13.6325,-11.0048,0;14.2207,-10.1961,0;18.6973,-14.6058,0;19.6111,-14.1995,0;13.6711,-14.1242,0;14.2593,-13.3155,0;22.6997,-7.6083,0;22.9534,-6.9483,0;15.2499,-12.1812,0;15.8381,-11.3725,0;18.2911,-13.692,0;19.2048,-13.2858,0;15.068,-13.9037,0;14.4798,-14.7124,0;20.8208,-4.6133,0;21.7346,-4.2071,0;3.7178,-5.9354,0;4.306,-5.1267,0;12.8238,-10.4166,0;13.412,-9.6079,0;19.1036,-15.5196,0;20.0174,-15.1133,0;12.8624,-13.536,0;13.4506,-12.7273,0;21.3796,-7.1008,0;15.1694,-16.4283,0;22.9329,-9.6934,0;20.7748,-11.8939,0;17.8848,-12.7783,0;16.7571,-12.6592,0;15.2885,-15.3006,0;24.071,-11.9234,0;9.4839,-9.0583,0;23.5635,-13.2434,0;18.181,-16.477,0;11.7333,-14.2383,0;-2.2588,1.4469,0;-1.3928,1.4469,0;19.9128,-6.8786,0;19.4034,-7.5789,0;19.4907,-18.357,0;20.2821,-18.0052,0;10.1684,-12.5647,0;10.6778,-11.8643,0;20.3742,-3.4439,0;21.1656,-3.0921,0;16.276,-17.8515,0;15.4847,-18.2033,0;2.7463,-5.14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DuplicatesCHEMBL5199572_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199572_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199572_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199572_s0_p0.sdf