CompChem-Database: details for selected entry

DB06785_p7 (6107)

FormulaC80H115ClN18O13
MW1572.36
InChIKeyGJNXBNATEDXMAK-ZWLHMKPDNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms227
Number_Heavy_Atoms112
Number_Rings6
Number_Bonds232
Rotat_Bonds60
Unbranched_Chain5
Chiral_Centers10
ONatoms31
HB_Donor16
HB_Acceptor14
OpenEye_HB_Donors19
OpenEye_HB_Acceptors13
Lipinski_HB_Donors18
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP3.31
logP8.421
PSA474.47
MR433.651
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-338.1541
PM7_Total_Energy_ev-18830.19612
PM7_Electronic_Energy_ev-399242.76013
PM7_Dipole_Debye28.88847
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.527
PM7_LUMO_Energy_ev-3.964
PM7_COSMO_Area_square_ang1092.25
PM7_COSMO_Volue_cubic_ang2053.12
PM7_Electron_Affinity_ev3.964
PM7_Ionization_Energy_ev11.527
PM7_Energy_Gap_ev7.563
PM7_Global_Hardness_ev3.7815
PM7_Global_Softness_ev0.2644453259288642
PM7_Chemical_Potential_ev-7.7455
PM7_Electronigativity_ev7.7455
PM7_Back_Donation_Energy_ev-0.945375
PM7_Electrophilicity_ev7.932403841068359
OPENEYE_Name[(5~{R})-5-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-5-[bis(ethylamino)methyleneammonio]pentyl]carbamoyl]-3-methyl-butyl]amino]-6-oxo-hexyl]-[bis(ethylamino)methylene]ammonium
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCC[NH+]=C(NCC)NCC)CC(C)C)CCCC[NH+]=C(NCC)NCC)Cc4ccc(cc4)O)CO)Cc5cccnc5)Cc6ccc(cc6)Cl)NC(=O)C
Canonical_SMILESCCNC(=[NH]CCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCC[NH]=C(NCC)NCC)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1)CO)Cc1ccc(cc1)O)NCC
InChI1/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/p+2/fC80H115ClN18O13/h84-98H,82H2/q+2
InChI_3D1S/C80H115ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,84-89,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1
AuxInfo1/1/N:48,49,46,47,51,52,50,45,68,69,66,67,1,2,58,57,60,59,3,41,7,4,5,62,61,42,8,11,12,9,10,6,15,16,13,14,18,65,64,43,63,17,54,53,55,56,19,70,80,72,30,23,22,24,25,20,21,27,26,78,71,73,76,75,74,77,79,44,31,37,32,35,34,33,36,38,28,29,40,39,112,85,81,97,98,95,96,83,82,86,88,93,87,89,90,92,91,94,84,111,101,110,102,108,103,106,105,104,107,109,99,100/E:(1,2)(3,4)(5,6)(9,10)(11,12)(28,29)(30,31)(33,34)(35,36)(84,85)(86,87)/F:m/E:m/rA:227cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNNNNNNNNNNNOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;d9;s10;d11;s12;;s3;;d4s6;d5s17s20;s9d10;s11d12;s8d17;s7d19;s13d14;s15d16;;;;;;;;;;;;;;;s41;s41;s28s42;s30;;;;;;;;s22;s23;s24;s25;;;s57;s58;s57;s58;;s59;s60;s46;s47;s48;s49;;s29s61;s31s50;s32s63;s33s54;s34s53;s35s55;s36s56;s37s62;s38s70;s51s52s63;d18s19;d39s64;d40s65;s29s43s44;s31;s28s72;s32s71;s30s76;s37s73;s35s74;s38s75;s33s77;s34s78;s36s79;s39s66;s39s67;s40s68;s40s69;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;s26;s70;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s41;s41;s42;s42;s43;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s85;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s110;s111;s82;s83;/rC:-2.3314,5.2412,0;-2.3326,4.2355,0;-.8675,.4975,0;-1.463,5.7379,0;-1.4653,3.7266,0;.2729,5.737,0;;1.1434,5.2349,0;9.7212,-.1456,0;8.22,.724,0;6.1268,4.0931,0;7.6281,3.2234,0;10.2251,.7242,0;8.7238,1.5938,0;6.6306,4.9629,0;8.1319,4.0932,0;.268,3.7257,0;-.8675,1.5027,0;.8675,1.5027,0;-.5943,5.2391,0;-.5968,4.2334,0;8.7212,-.1413,0;6.628,3.2278,0;1.1409,4.2292,0;.8675,.4975,0;9.729,1.5983,0;7.6358,4.9674,0;12.1799,-3.2931,0;10.2442,-2.8911,0;3.5229,4.5828,0;14.6809,-4.1562,0;8.744,-3.0229,0;4.7483,-.0171,0;6.1134,-.6531,0;4.3857,2.3495,0;4.1124,-1.3822,0;6.2452,-2.1533,0;5.4775,-2.0182,0;11.1008,-9.3923,0;-.256,-3.0099,0;12.8464,-.8132,0;13.3472,-1.6805,0;11.8689,-1.0237,0;12.6789,-2.4265,0;4.0242,5.4481,0;9.3658,-11.3898,0;13.6981,-9.8961,0;2.2427,-3.8795,0;-2.2535,-1.2749,0;13.682,-5.1574,0;6.7411,-5.02,0;7.7396,-6.0214,0;7.844,-1.6556,0;5.7508,1.7135,0;2.6551,3.352,0;2.3818,-.3797,0;10.2398,-5.8911,0;3.2452,-2.1489,0;10.2384,-6.8911,0;2.2452,-2.1475,0;10.2413,-4.8911,0;4.2452,-2.1504,0;7.7425,-4.0214,0;10.2369,-7.8911,0;1.2452,-2.146,0;10.2326,-10.8911,0;12.8328,-9.3949,0;1.2427,-3.878,0;-1.7548,-2.1417,0;4.475,-3.7488,0;10.2427,-3.8911,0;13.6809,-4.1574,0;7.744,-3.0215,0;5.2496,.8482,0;6.9787,-1.1543,0;3.5204,2.8507,0;3.2471,-.881,0;5.2452,-2.1518,0;4.9762,-2.8835,0;7.7411,-5.0214,0;0,2.0104,0;10.2355,-8.8911,0;.2452,-2.1446,0;11.761,-2.0183,0;15.1799,-3.2896,0;12.6809,-4.1585,0;9.2427,-3.8896,0;4.0217,3.716,0;6.744,-3.02,0;4.3843,1.3495,0;6.4775,-2.0196,0;3.7483,-.0157,0;5.2467,-1.1518,0;4.1109,-2.3822,0;11.0993,-10.3923,0;11.9675,-8.8936,0;.2427,-3.8766,0;-1.256,-3.0084,0;11.1799,-3.2942,0;9.3789,-2.3898,0;2.5229,4.5842,0;15.1819,-5.0217,0;9.2452,-2.1576,0;5.2471,-.8839,0;6.1149,.3469,0;5.2525,2.8482,0;4.9791,-.8835,0;6.7465,-1.288,0;4.9787,-1.1514,0;10.2302,2.4636,0;3.9737,-4.6141,0;8.137,5.8327,0;-2.7638,5.4923,0;-2.7667,3.9872,0;-1.3001,.2469,0;-1.4625,6.2379,0;-1.4659,3.2266,0;.2735,6.237,0;0,-.5,0;1.5766,5.4844,0;9.97,-.5794,0;7.72,.724,0;5.6268,4.0931,0;7.8768,2.7897,0;10.7251,.722,0;8.4732,2.0265,0;6.38,5.3955,0;8.6319,4.091,0;.266,3.2257,0;-1.3012,1.7514,0;1.3012,1.7514,0;13.303,-.6094,0;12.691,-.338,0;13.6824,-2.0515,0;13.7515,-1.3862,0;11.8163,-.5265,0;11.3689,-1.0231,0;13.0839,-2.7196,0;3.5916,5.6987,0;4.4569,5.1974,0;4.2748,5.8807,0;9.6152,-11.8232,0;9.1164,-10.9565,0;8.9324,-11.6392,0;13.9487,-9.4635,0;13.4475,-10.3288,0;14.1308,-10.1467,0;2.242,-4.3795,0;2.2434,-3.3795,0;2.7427,-3.8802,0;-2.6869,-1.5243,0;-1.8201,-1.0255,0;-2.5029,-.8415,0;13.182,-5.1579,0;13.6826,-5.6574,0;14.182,-5.1568,0;6.7418,-4.52,0;6.7403,-5.52,0;6.2411,-5.0193,0;7.2396,-6.0207,0;7.7389,-6.5214,0;8.2396,-6.0222,0;7.5934,-2.0882,0;8.2767,-1.9062,0;6.1835,1.4629,0;5.3182,1.9641,0;2.4045,2.9193,0;2.9058,3.7846,0;2.1311,-.8123,0;2.6324,.053,0;10.7398,-5.8918,0;9.7398,-5.8904,0;3.2445,-2.6489,0;3.246,-1.6489,0;9.7384,-6.8904,0;10.7384,-6.8918,0;2.246,-1.6475,0;2.2445,-2.6475,0;10.7413,-4.8918,0;9.7413,-4.8904,0;4.2445,-2.6504,0;4.246,-1.6504,0;7.2425,-4.0207,0;8.2425,-4.0222,0;9.7369,-7.8904,0;10.7369,-7.8918,0;1.246,-1.646,0;1.2445,-2.646,0;9.9832,-10.4577,0;10.4819,-11.3245,0;12.5822,-9.8275,0;13.0834,-8.9622,0;1.242,-4.378,0;1.2434,-3.3781,0;-1.3214,-1.8923,0;-2.1881,-2.391,0;4.0423,-3.4981,0;4.9076,-3.9994,0;10.7427,-3.8918,0;13.6803,-3.6574,0;7.7447,-2.5215,0;5.6822,.5976,0;7.2294,-.7217,0;3.2698,2.4181,0;2.9964,-1.3136,0;5.2445,-2.6518,0;5.4089,-3.1341,0;8.2411,-5.02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DuplicatesDB06785_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06785_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06785_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06785_p7.sdf