CompChem-Database: details for selected entry

CHEMBL5187115_p7 (2529009)

FormulaC72H129N16O13
MW1426.91
InChIKeyHBCMDEVCWMGTGW-MBDSYJLQNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms230
Number_Heavy_Atoms101
Number_Rings2
Number_Bonds231
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms29
HB_Donor15
HB_Acceptor13
OpenEye_HB_Donors22
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP4.19
logP3.9951
PSA466.42
MR396.581
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-244.82734
PM7_Total_Energy_ev-17391.32287
PM7_Electronic_Energy_ev-277384.96199
PM7_Dipole_Debye23.5867
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.715
PM7_LUMO_Energy_ev-5.365
PM7_COSMO_Area_square_ang1422.54
PM7_COSMO_Volue_cubic_ang1889.57
PM7_Electron_Affinity_ev5.365
PM7_Ionization_Energy_ev12.715
PM7_Energy_Gap_ev7.35
PM7_Global_Hardness_ev3.675
PM7_Global_Softness_ev0.272108843537415
PM7_Chemical_Potential_ev-9.04
PM7_Electronigativity_ev9.04
PM7_Back_Donation_Energy_ev-0.91875
PM7_Electrophilicity_ev11.118585034013606
OPENEYE_Name[(1~{S})-2-[[(1~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-5-azaniumyl-1-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]ammonium
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)CC(C)C)CC(C)C)CCCC[NH3+])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)CC(C)C)CC(C)C)CCCC[NH3+])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/C72H126N16O13/c1-16-46(14)60(87-69(98)57-29-24-32-88(57)72(101)56(37-44(10)11)85-63(92)49(75)38-48-25-18-17-19-26-48)71(100)86-59(45(12)13)70(99)78-47(15)62(91)80-51(28-21-23-31-74)65(94)83-55(36-43(8)9)68(97)84-54(35-42(6)7)67(96)81-50(27-20-22-30-73)64(93)77-39-58(89)79-53(34-41(4)5)66(95)82-52(61(76)90)33-40(2)3/h17-19,25-26,40-47,49-57,59-60H,16,20-24,27-39,73-75H2,1-15H3,(H2,76,90)(H,77,93)(H,78,99)(H,79,89)(H,80,91)(H,81,96)(H,82,95)(H,83,94)(H,84,97)(H,85,92)(H,86,100)(H,87,98)/p+3/fC72H129N16O13/h73-75,77-87H,76H2/q+3
InChI_3D1S/C72H126N16O13/c1-16-46(14)60(87-69(98)57-29-24-32-88(57)72(101)56(37-44(10)11)85-63(92)49(75)38-48-25-18-17-19-26-48)71(100)86-59(45(12)13)70(99)78-47(15)62(91)80-51(28-21-23-31-74)65(94)83-55(36-43(8)9)68(97)84-54(35-42(6)7)67(96)81-50(27-20-22-30-73)64(93)77-39-58(89)79-53(34-41(4)5)66(95)82-52(61(76)90)33-40(2)3/h17-19,25-26,40-47,49-57,59-60H,16,20-24,27-39,73-75H2,1-15H3,(H2,76,90)(H,77,93)(H,78,99)(H,79,89)(H,80,91)(H,81,96)(H,82,95)(H,83,94)(H,84,97)(H,85,92)(H,86,100)(H,87,98)/p+3/t46-,47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1
AuxInfo1/1/N:24,28,29,30,31,32,33,34,35,26,27,36,37,38,25,41,1,2,3,42,43,44,45,20,4,5,46,47,21,53,54,22,49,50,51,52,48,39,40,67,68,69,70,66,71,72,59,6,58,57,60,56,61,62,63,55,23,9,65,64,10,13,12,11,14,15,16,17,7,19,18,8,75,76,77,74,79,84,81,85,83,82,86,87,80,88,78,73,91,92,95,94,93,96,97,98,99,89,101,100,90/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(25,26)/F:m/E:m/rA:230cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+NNNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;s20;s20;s7s21;;;;;;;;;;;;;;;;s6;s9;s24;;;s42;s43;s42;s43;;;;;;s44;s45;s8s48;s10s49;s11s46;s12s39;s13s25;s14s47;s15s50;s16s51;s17s52;s18;s19;s26s27s48;s28s29s49;s30s31s50;s32s33s51;s34s35s52;s36s37s65;s38s41s64;s8s22s23;s10;s53;s54;s58;s7s64;s11s40;s12s55;s9s61;s15s56;s16s57;s19s59;s13s60;s14s63;s17s62;s18s65;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s20;s20;s21;s21;s22;s22;s23;s24;s24;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;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;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s74;s74;s75;s75;s76;s76;s77;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s75;s76;s77;/rC:-5.7283,7.0293,0;-5.7297,6.0293,0;-4.8645,7.5332,0;-4.8584,5.528,0;-3.9932,7.0319,0;-3.9857,6.0268,0;1.8142,1.8173,0;.4981,3.2926,0;5.6307,-11.0169,0;3.9924,-15.1132,0;3.9008,-9.0151,0;-2.1007,3.7886,0;2.1748,-3.2812,0;2.5383,-5.6476,0;5.9942,-13.3833,0;3.2683,-7.6484,0;1.9029,-7.0129,0;2.4467,.4506,0;2.8102,-1.9158,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.1817,3.1819,0;.4438,-2.2793,0;1.4955,5.0262,0;1.1274,6.3916,0;3.2632,-12.3804,0;1.8968,-12.745,0;8.3625,-11.2878,0;7.9979,-9.9213,0;.9,-9.7439,0;1.2646,-11.1103,0;-1.1945,-6.3757,0;-1.5591,-5.0093,0;2.9466,.3161,0;4.313,.6807,0;5.0464,1.9478,0;-2.4688,5.1541,0;4.7652,-10.516,0;3.6808,2.3153,0;6.5004,-7.5178,0;4.0411,-3.0511,0;7.367,-7.0187,0;4.542,-2.1856,0;5.6339,-8.0169,0;3.5402,-3.9166,0;.13,4.6581,0;3.6278,-13.7468,0;6.996,-11.6523,0;2.2664,-9.3793,0;.1719,-6.0111,0;8.2336,-6.5197,0;5.0429,-1.3201,0;-.3687,3.7913,0;4.4933,-14.2477,0;4.7673,-8.516,0;-2.9675,4.2873,0;1.3093,-2.7802,0;3.0392,-4.7821,0;6.4951,-12.5178,0;2.7673,-8.5139,0;1.0374,-6.512,0;3.3133,.9497,0;3.3112,-1.0503,0;.6287,5.5249,0;2.7623,-13.2459,0;7.497,-10.7868,0;1.7655,-10.2448,0;-.6936,-5.5102,0;3.8121,-.1848,0;4.1799,1.4487,0;.5008,1.5426,0;4.4914,-15.9798,0;9.1001,-6.0206,0;5.5439,-.4546,0;-3.4662,3.4205,0;2.8142,1.8162,0;3.8997,-10.0151,0;-1.2355,4.2899,0;5.6296,-12.0169,0;4.9942,-13.3822,0;4.2683,-7.6494,0;1.8102,-1.9148,0;2.1738,-4.2812,0;1.5383,-5.6465,0;1.9018,-8.0129,0;2.4457,-.5494,0;1.3151,2.6838,0;1.3634,3.7939,0;6.4973,-10.5178,0;2.9924,-15.1122,0;3.0353,-8.5141,0;-2.0992,2.7886,0;3.0414,-2.7821,0;3.0374,-6.5141,0;6.4933,-14.2499,0;2.7692,-6.7818,0;2.7695,-6.5139,0;1.5812,.9515,0;3.3093,-2.7824,0;-6.1617,7.2786,0;-6.1627,5.7792,0;-4.866,8.0332,0;-4.8591,5.028,0;-3.5613,7.2838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.615,3.4314,0;2.7484,2.9323,0;2.9322,3.6151,0;.6943,-1.8466,0;.1934,-2.7121,0;.0111,-2.0289,0;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;3.696,-12.6309,0;2.8305,-12.1299,0;3.5137,-11.9477,0;2.1473,-12.3122,0;1.6463,-13.1777,0;1.4641,-12.4945,0;8.112,-11.7205,0;8.6129,-10.855,0;8.7952,-11.5382,0;8.4306,-10.1718,0;7.5651,-9.6709,0;8.2483,-9.4886,0;1.1505,-9.3112,0;.6495,-10.1767,0;.4672,-9.4935,0;1.6973,-11.3608,0;.8318,-10.8599,0;1.0141,-11.5431,0;-1.6272,-6.1252,0;-.7618,-6.6261,0;-1.445,-6.8084,0;-1.3086,-4.5765,0;-1.8095,-5.442,0;-1.9918,-4.7588,0;3.1971,.7488,0;2.6961,-.1167,0;2.5139,.5665,0;4.7458,.4302,0;3.8803,.9311,0;4.5635,1.1134,0;4.7969,2.3811,0;5.296,1.5145,0;5.4797,2.1974,0;-2.0354,4.9048,0;-2.2195,5.5875,0;4.5147,-10.9487,0;5.0157,-10.0832,0;4.1141,2.5648,0;3.2475,2.0658,0;6.75,-7.9511,0;6.2509,-7.0845,0;4.4738,-3.3016,0;3.6083,-2.8006,0;7.1175,-6.5855,0;7.6165,-7.452,0;4.9748,-2.4361,0;4.1093,-1.9352,0;5.8834,-8.4502,0;5.3843,-7.5836,0;3.9729,-4.1671,0;3.1074,-3.6661,0;-.3034,4.9074,0;.5634,4.4087,0;3.8783,-13.3141,0;3.3773,-14.1796,0;7.4288,-11.9028,0;6.5633,-11.4019,0;1.8337,-9.1289,0;2.6992,-9.6298,0;.4224,-5.5783,0;-.0785,-6.4438,0;7.984,-6.0864,0;8.4831,-6.9529,0;5.4757,-1.5706,0;4.6102,-1.0697,0;-.618,3.3579,0;4.926,-14.4982,0;5.0169,-8.9493,0;-3.4009,4.5366,0;1.0589,-3.213,0;3.472,-5.0326,0;6.9279,-12.7683,0;3.2001,-8.7643,0;.7869,-6.9448,0;3.5628,.5164,0;3.7439,-1.3008,0;.1953,5.7742,0;2.5118,-13.6786,0;7.0642,-10.5364,0;2.1982,-10.4953,0;-.4431,-5.0774,0;4.2448,-.4353,0;4.4294,1.0155,0;4.9914,-15.9803,0;4.241,-16.4125,0;8.8506,-5.5873,0;9.3497,-6.4539,0;5.9766,-.7051,0;5.1111,-.2042,0;-3.8996,3.6699,0;-3.0328,3.1712,0;3.0647,2.249,0;3.4664,-10.2646,0;-1.2362,4.7899,0;5.1964,-12.2664,0;4.7447,-12.949,0;4.5187,-7.2167,0;1.5607,-1.4815,0;1.7405,-4.5307,0;1.2888,-5.2132,0;1.4686,-8.2625,0;2.0124,-.7989,0;9.5334,-5.771,0;5.7943,-.0219,0;-3.7155,2.9871,0;
DuplicatesCHEMBL5187115_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187115_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187115_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187115_p7.sdf