CompChem-Database: details for selected entry

CHEMBL5189259_p7 (2531318)

FormulaC68H116N15O16
MW1399.76
InChIKeyFAMDPEVISHCFJM-ULVBFBCZNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms216
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds217
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors20
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.76
logP2.3939
PSA496.31
MR376.322
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-746.75416
PM7_Total_Energy_ev-17439.70482
PM7_Electronic_Energy_ev-326849.80083
PM7_Dipole_Debye28.93601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.488
PM7_LUMO_Energy_ev-2.626
PM7_COSMO_Area_square_ang1133.16
PM7_COSMO_Volue_cubic_ang1836.44
PM7_Electron_Affinity_ev2.626
PM7_Ionization_Energy_ev10.488
PM7_Energy_Gap_ev7.862
PM7_Global_Hardness_ev3.931
PM7_Global_Softness_ev0.2543881963876876
PM7_Chemical_Potential_ev-6.557
PM7_Electronigativity_ev6.557
PM7_Back_Donation_Energy_ev-0.98275
PM7_Electrophilicity_ev5.468614729076571
OPENEYE_Name(4~{S})-5-amino-4-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCC(=O)[O-])CC(C)C)CO)CC(C)C)CC(C)C)CCCC[NH3+])C)C(C)C)C(C)CC)CC(C)C)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(C)C)C
InChI1/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)76-46(23-18-19-27-69)61(92)77-48(30-37(4)5)63(94)78-49(31-38(6)7)64(95)80-51(35-84)60(91)72-34-53(85)74-47(29-36(2)3)62(93)75-45(57(71)88)25-26-54(86)87/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,93)(H,76,89)(H,77,92)(H,78,94)(H,79,90)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/p+1/fC68H116N15O16/h69-70,72-82H,71H2/q+1
InChI_3D1S/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)76-46(23-18-19-27-69)61(92)77-48(30-37(4)5)63(94)78-49(31-38(6)7)64(95)80-51(35-84)60(91)72-34-53(85)74-47(29-36(2)3)62(93)75-45(57(71)88)25-26-54(86)87/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,93)(H,76,89)(H,77,92)(H,78,94)(H,79,90)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/p+2/t41-,42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
AuxInfo1/1/N:25,29,30,33,34,31,32,27,28,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,47,49,48,46,38,39,51,64,66,65,63,67,68,56,6,55,53,57,58,60,59,52,54,24,9,20,62,61,10,13,12,11,14,15,17,16,7,19,18,8,71,72,70,74,79,76,77,80,81,82,75,78,83,73,69,99,86,97,98,87,90,89,88,91,92,94,93,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(86,87)/F:m/E:m/rA:215cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s9;s20;s25;s40;;s43;s43;;;;;s44;;s8s46;s10s42;s11s51;s12s38;s13s26;s14s45;s15s47;s16s48;s17s49;s18;s19;s27s28s46;s29s30s47;s31s32s48;s33s34s49;s35s36s62;s37s41s61;s8s23s24;s10;s50;s55;s7s61;s11s39;s12s52;s9s58;s15s53;s16s54;s19s56;s13s57;s14s60;s17s59;s18s62;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s51;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s99;s71;s72;/rC:-4.9674,.8111,0;-5.4712,1.675,0;-3.9674,.8098,0;-4.97,2.5463,0;-3.4661,1.6811,0;-3.9649,2.5537,0;1.8142,1.8173,0;.4981,3.2926,0;-.7963,-9.8761,0;1.2008,-12.6103,0;.9379,-7.8779,0;-2.1007,3.7886,0;4.9421,-3.8822,0;3.5754,-4.5147,0;-1.1648,-12.2417,0;1.5733,-6.5126,0;2.94,-5.8801,0;3.8124,.0831,0;4.3096,-2.5155,0;1.8315,-15.709,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.913,2.4469,0;6.6752,-2.884,0;1.4955,5.0262,0;1.1274,6.3916,0;-3.8961,-11.5068,0;-4.2636,-12.8724,0;3.9371,-8.6132,0;3.5696,-9.9788,0;-.522,-3.8764,0;.8444,-3.5118,0;2.0774,-2.6471,0;2.4449,-1.2815,0;4.6789,.5822,0;-3.4662,3.4205,0;.0703,-9.377,0;1.3324,-14.8425,0;5.0464,1.9478,0;.8333,-13.9759,0;5.0727,-7.1144,0;5.5717,-7.9809,0;4.5736,-6.2478,0;.13,4.6581,0;-2.5305,-11.8742,0;2.5715,-8.2457,0;1.209,-4.8782,0;6.0708,-8.8475,0;-.7931,-6.8761,0;-.3687,3.7913,0;.3342,-13.1093,0;.0724,-7.377,0;-2.9675,4.2873,0;5.8087,-3.3831,0;4.0745,-5.3813,0;-1.6639,-11.3752,0;2.0724,-7.3791,0;2.0745,-5.3791,0;3.3133,.9497,0;3.8105,-1.6489,0;.6287,5.5249,0;-3.397,-12.3733,0;3.0705,-9.1123,0;.3435,-4.3773,0;2.944,-2.148,0;4.1799,1.4487,0;.5008,1.5426,0;1.2019,-11.6103,0;6.5699,-9.7141,0;-2.4688,5.1541,0;2.8142,1.8162,0;.9368,-8.8779,0;-1.2355,4.2899,0;-.7974,-10.8761,0;-.1648,-12.2428,0;.5733,-6.5115,0;5.3096,-2.5166,0;4.9411,-4.8822,0;2.5754,-4.5136,0;2.9389,-6.8801,0;3.3115,-.7824,0;1.3151,2.6838,0;1.3634,3.7939,0;-1.6618,-9.3752,0;2.0663,-13.1112,0;1.8044,-7.3789,0;-2.0992,2.7886,0;4.0766,-3.3813,0;4.0764,-3.6492,0;-1.6658,-13.1072,0;2.0742,-5.6471,0;3.8066,-5.381,0;4.8124,.082,0;3.8087,-3.381,0;1.3305,-16.5745,0;2.8315,-15.7101,0;-1.6586,-6.3752,0;-5.2167,.3777,0;-5.9712,1.6735,0;-3.7173,.3768,0;-5.2219,2.9781,0;-2.9661,1.6803,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.1625,2.0136,0;5.6634,2.8802,0;6.3462,2.6964,0;6.9248,-3.3173,0;6.4257,-2.4508,0;7.1085,-2.6345,0;1.7448,5.4596,0;1.2461,4.5928,0;1.9289,4.7768,0;1.5608,6.1423,0;.694,6.641,0;1.3767,6.825,0;-4.3294,-11.7563,0;-3.4628,-11.2572,0;-4.1457,-11.0735,0;-4.0141,-13.3057,0;-4.5131,-12.4391,0;-4.6969,-13.1219,0;3.6876,-8.1799,0;4.1866,-9.0465,0;4.3704,-8.3636,0;3.1363,-10.2283,0;4.0029,-9.7293,0;3.8192,-10.4121,0;-.2715,-3.4436,0;-.7724,-4.3091,0;-.9547,-3.6259,0;.4117,-3.2613,0;1.2772,-3.7623,0;1.0949,-3.0791,0;1.8279,-2.2138,0;2.327,-3.0804,0;1.6441,-2.8966,0;2.8782,-1.0319,0;2.1954,-.8482,0;2.0116,-1.531,0;5.1122,.8317,0;4.2457,.3327,0;4.9285,.1489,0;-3.8996,3.6699,0;-3.0328,3.1712,0;.3198,-9.8103,0;-.1793,-8.9437,0;.8991,-15.092,0;1.7657,-14.5929,0;5.296,1.5145,0;4.7969,2.3811,0;.4,-14.2254,0;1.2666,-13.7264,0;4.6394,-7.3639,0;5.5059,-6.8648,0;6.005,-7.7314,0;5.1385,-8.2305,0;4.1403,-6.4974,0;5.0069,-5.9983,0;-.3034,4.9074,0;.5634,4.4087,0;-2.2809,-12.3075,0;-2.78,-11.441,0;3.0047,-7.9962,0;2.1382,-8.4952,0;.9586,-5.311,0;1.4595,-4.4455,0;6.5041,-8.598,0;5.6375,-9.097,0;-.5426,-6.4433,0;-1.0436,-7.3088,0;-.618,3.3579,0;-.099,-13.3589,0;-.1781,-7.8098,0;-3.4009,4.5366,0;6.0582,-3.8164,0;3.6412,-5.6308,0;-1.9135,-10.9419,0;1.6391,-7.6287,0;1.8241,-5.8119,0;2.88,.7001,0;4.2438,-1.3994,0;.1953,5.7742,0;-3.1475,-12.8066,0;2.6373,-9.3618,0;.0931,-4.81,0;3.1935,-2.5813,0;3.9303,1.882,0;.7691,-11.3598,0;1.6351,-11.3607,0;7.0032,-9.4645,0;6.1366,-9.9636,0;-2.9022,5.4034,0;-2.0354,4.9048,0;3.0647,2.249,0;1.3696,-9.1284,0;-1.2362,4.7899,0;-.3646,-11.1265,0;.0856,-11.81,0;.3238,-6.0782,0;5.5601,-2.0838,0;5.3738,-5.1327,0;2.3259,-4.0804,0;3.3717,-7.1305,0;2.8115,-.7818,0;-1.6581,-5.8752,0;6.8194,-10.1473,0;-2.2195,5.5875,0;
DuplicatesCHEMBL5189259_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189259_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189259_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189259_p7.sdf