CompChem-Database: details for selected entry

CHEMBL5199572_s0_p7 (2542551)

FormulaC60H103IN23O19
MW1577.52
InChIKeySLFKUJUVTIRJLB-UUHQAERRNA-Q
Entry_Date2023-10-01
Net_Charge3
Number_Atoms208
Number_Heavy_Atoms103
Number_Rings3
Number_Bonds210
Rotat_Bonds65
Unbranched_Chain6
Chiral_Centers14
ONatoms42
HB_Donor24
HB_Acceptor19
OpenEye_HB_Donors34
OpenEye_HB_Acceptors20
Lipinski_HB_Donors24
Lipinski_HB_Acceptors42
Lipinski_Violations3
XLogP30
XLogP-6.24
logP-0.9116
PSA721.66
MR378.625
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-336.42896
PM7_Total_Energy_ev-18860.6148
PM7_Electronic_Energy_ev-348939.80532
PM7_Dipole_Debye39.60402
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.596
PM7_LUMO_Energy_ev-5.791
PM7_COSMO_Area_square_ang1152.39
PM7_COSMO_Volue_cubic_ang1776.63
PM7_Electron_Affinity_ev5.791
PM7_Ionization_Energy_ev12.596
PM7_Energy_Gap_ev6.805
PM7_Global_Hardness_ev3.4025
PM7_Global_Softness_ev0.29390154298310067
PM7_Chemical_Potential_ev-9.1935
PM7_Electronigativity_ev9.1935
PM7_Back_Donation_Energy_ev-0.850625
PM7_Electrophilicity_ev12.420344195444526
OPENEYE_Name(4~{S})-4-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-[[(3~{R})-3-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-amino-5-iodo-3~{H}-pyrrolo[2,3-d]pyrimidin-7-ium-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]amino]hexanoylamino]-3-carboxylato-propanoyl]amino]hexanoyl]amino]pentanoyl]amino]-5-[[(1~{S},2~{S})-1-[[(1~{S})-2-[[(1~{R})-5-azaniumyl-1-carbamoyl-pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoate
SMILESc1c(c-2c([nH]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)CCCC[NH3+])C)C(C)O)CCC(=O)[O-])CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C)[NH3+])O)O)N)I
Canonical_SMILES[NH3+]CCCC[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]([NH3+])C)CCCNC(=[NH2])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(=[NH2])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)/p+3/fC60H103IN23O19/h62-63,70-74,76-83H,64-69H2/q+3
InChI_3D1S/C60H103IN23O19/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/h26-30,32-37,42-45,57,72-73,85,90-91H,4-25,62-64,66-69H2,1-3H3,(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)/p+2/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:m/E:m/rA:206cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+NNNNN+N+NNNNNNNNNNNNOOOOOOOOOOOOOOO-O-OOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d20;d21;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;s100;s101;s102;s61;s63;s64;s70;s71;/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;11.0173,-8.6501,0;9.0743,-7.0713,0;22.1964,-8.1253,0;14.8894,-16.6995,0;21.4263,-10.6565,0;17.743,-9.998,0;17.8585,-12.3894,0;15.544,-11.7769,0;14.7739,-14.3081,0;20.1344,-9.8826,0;14.7287,-9.0421,0;11.385,-6.4445,0;19.5643,-16.5557,0;10.0371,-13.1703,0;1.893,-2.919,0;1.3943,-3.7857,0;.415,-3.5764,0;.309,-2.5805,0;15.1099,-18.0964,0;21.6468,-12.0534,0;19.1052,-7.8974,0;10.2086,-8.0619,0;8.2656,-6.4831,0;15.5374,-9.6303,0;7.4569,-5.8949,0;16.3461,-10.2185,0;6.6482,-5.3067,0;23.2257,-10.1104,0;13.3384,-11.4092,0;5.8394,-4.7185,0;24.0344,-10.6986,0;12.5297,-10.821,0;17.7573,-14.6232,0;12.5683,-13.9404,0;22.4169,-9.5222,0;14.1471,-11.9974,0;17.351,-13.7094,0;13.377,-14.5286,0;24.8431,-11.2868,0;5.0307,-4.1303,0;11.721,-10.2328,0;18.1636,-15.5369,0;11.7595,-13.3522,0;21.6082,-8.934,0;15.6981,-17.2877,0;20.8381,-11.4652,0;17.1548,-10.8067,0;16.9448,-12.7957,0;14.9558,-12.5856,0;14.1857,-15.1168,0;19.3257,-9.2944,0;10.7968,-7.2532,0;18.517,-8.7062,0;-2.6938,-.311,0;-1.8258,-1.8147,0;20.1525,-15.747,0;9.932,-14.1647,0;0,-1.6294,0;-1.8258,1.1969,0;21.7902,-7.2116,0;19.9706,-17.4695,0;9.2284,-12.5821,0;25.6518,-11.875,0;16.2863,-16.4789,0;4.222,-3.5421,0;10.9122,-9.6446,0;21.02,-9.7428,0;20.0294,-10.877,0;17.9636,-11.3949,0;14.9944,-15.705,0;16.5385,-11.8819,0;14.3676,-13.3943,0;18.7375,-10.1031,0;9.9881,-6.665,0;18.5698,-16.4507,0;10.9508,-12.764,0;3.2032,-4.9428,0;11.931,-8.2439,0;8.9693,-8.0658,0;23.1909,-8.2304,0;13.9756,-17.1057,0;22.4208,-10.7615,0;17.3368,-9.0843,0;18.6672,-12.9776,0;15.1378,-10.8631,0;15.7684,-14.4131,0;21.0482,-9.4763,0;13.8149,-9.4484,0;10.9787,-5.5308,0;1.227,-2.1725,0;14.8337,-8.0477,0;12.3794,-6.5495,0;.8532,-5.45,0;-1.335,-3.5773,0;17.7083,-8.118,0;.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;15.5142,-18.3905,0;14.7055,-17.8023,0;14.8158,-18.5007,0;21.9409,-11.6491,0;21.3527,-12.4578,0;22.0512,-12.3475,0;18.7008,-7.6033,0;19.5095,-8.1915,0;19.3993,-7.4931,0;9.8042,-7.7678,0;9.9145,-8.4663,0;7.9715,-6.8874,0;8.5597,-6.0787,0;15.2433,-10.0347,0;15.8315,-9.226,0;7.1628,-6.2992,0;7.751,-5.4905,0;16.052,-10.6229,0;16.6402,-9.8142,0;6.3541,-5.711,0;6.9423,-4.9023,0;23.5198,-9.7061,0;22.9316,-10.5148,0;13.6325,-11.0048,0;13.0443,-11.8136,0;5.5453,-5.1228,0;6.1335,-4.3141,0;24.3285,-10.2943,0;23.7403,-11.103,0;12.8238,-10.4166,0;12.2356,-11.2254,0;17.3004,-14.8263,0;18.2142,-14.4201,0;12.2742,-14.3447,0;12.8624,-13.536,0;22.711,-9.1179,0;22.1228,-9.9266,0;13.853,-12.4018,0;14.4412,-11.593,0;16.8942,-13.9126,0;17.8079,-13.5063,0;13.6711,-14.1242,0;13.0829,-14.9329,0;25.1372,-10.8825,0;24.549,-11.6912,0;4.7366,-4.5346,0;5.3248,-3.7259,0;12.0151,-9.8284,0;11.4269,-10.6372,0;17.7067,-15.7401,0;18.6204,-15.3338,0;11.4654,-13.7565,0;12.0536,-12.9478,0;21.2039,-8.6399,0;16.1024,-17.5818,0;20.544,-11.8696,0;16.8607,-11.2111,0;16.4879,-12.9988,0;15.3602,-12.8797,0;13.8916,-15.5211,0;19.6198,-8.89,0;11.2011,-7.5473,0;18.2229,-9.1105,0;19.9494,-15.2901,0;10.3364,-14.4588,0;-2.2588,1.4469,0;-1.3928,1.4469,0;21.2929,-7.159,0;22.0843,-6.8072,0;19.6765,-17.8738,0;20.4678,-17.522,0;8.7715,-12.7852,0;9.2809,-12.0848,0;25.9459,-11.4707,0;25.3577,-12.2794,0;16.6906,-16.773,0;15.8819,-16.1848,0;4.2745,-3.0449,0;10.4554,-9.8477,0;20.5228,-9.6902,0;19.5725,-11.0802,0;18.4204,-11.1918,0;15.4513,-15.5019,0;16.8326,-11.4776,0;13.8704,-13.3418,0;18.9406,-10.5599,0;10.0406,-6.1678,0;18.2757,-16.8551,0;11.0034,-12.2668,0;1.1876,-5.8216,0;-1.5848,-4.0104,0;17.7608,-7.6207,0;-3.1275,-.0623,0;20.6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DuplicatesCHEMBL5199572_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199572_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199572_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199572_s0_p7.sdf