CompChem-Database: details for selected entry

CHEMBL109576_p7 (10297)

FormulaC46H62N14O8
MW939.09
InChIKeyYAZOZMHWEQAMTJ-GSKIUBNINA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms130
Number_Heavy_Atoms68
Number_Rings5
Number_Bonds134
Rotat_Bonds30
Unbranched_Chain4
Chiral_Centers0
ONatoms22
HB_Donor10
HB_Acceptor8
OpenEye_HB_Donors10
OpenEye_HB_Acceptors8
Lipinski_HB_Donors10
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-1.02
logP0.6666
PSA261.4
MR258.294
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol101.36624
PM7_Total_Energy_ev-11443.04393
PM7_Electronic_Energy_ev-150155.6079
PM7_Dipole_Debye44.13599
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.097
PM7_LUMO_Energy_ev-4.758
PM7_COSMO_Area_square_ang885.34
PM7_COSMO_Volue_cubic_ang1158.43
PM7_Electron_Affinity_ev4.758
PM7_Ionization_Energy_ev11.097
PM7_Energy_Gap_ev6.339
PM7_Global_Hardness_ev3.1695
PM7_Global_Softness_ev0.3155071777882947
PM7_Chemical_Potential_ev-7.9275
PM7_Electronigativity_ev7.9275
PM7_Back_Donation_Energy_ev-0.792375
PM7_Electrophilicity_ev9.914064718409843
OPENEYE_Name3-[[4-[[4-[[2-[[3-[[2-[[5-[[5-[3-(dimethylammonio)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-oxo-ethyl]carbamoyl]benzoyl]amino]acetyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]propyl-dimethyl-ammonium
SMILESc1cc(cc(c1)C(=O)NCC(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC[NH+](C)C)C(=O)NCC(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)NCCC[NH+](C)C
Canonical_SMILESC[NH+](CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)CNC(=O)c1cccc(c1)C(=O)NCC(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCC[NH+](C)C)C)C)C
InChI1/C46H60N14O8/c1-55(2)16-10-14-47-43(65)35-21-33(27-57(35)5)53-45(67)37-19-31(25-59(37)7)51-39(61)23-49-41(63)29-12-9-13-30(18-29)42(64)50-24-40(62)52-32-20-38(60(8)26-32)46(68)54-34-22-36(58(6)28-34)44(66)48-15-11-17-56(3)4/h9,12-13,18-22,25-28H,10-11,14-17,23-24H2,1-8H3,(H,47,65)(H,48,66)(H,49,63)(H,50,64)(H,51,61)(H,52,62)(H,53,67)(H,54,68)/p+2/fC46H62N14O8/h47-56H/q+2
InChI_3D1S/C46H60N14O8/c1-55(2)16-10-14-47-43(65)35-21-33(27-57(35)5)53-45(67)37-19-31(25-59(37)7)51-39(61)23-49-41(63)29-12-9-13-30(18-29)42(64)50-24-40(62)52-32-20-38(60(8)26-32)46(68)54-34-22-36(58(6)28-34)44(66)48-15-11-17-56(3)4/h9,12-13,18-22,25-28H,10-11,14-17,23-24H2,1-8H3,(H,47,65)(H,48,66)(H,49,63)(H,50,64)(H,51,61)(H,52,62)(H,53,67)(H,54,68)/p+2
AuxInfo1/1/N:35,36,37,38,31,32,33,34,1,41,42,2,3,43,44,45,46,4,7,8,5,6,39,40,11,12,9,10,13,14,17,18,15,16,19,20,21,22,29,30,23,24,27,28,25,26,57,58,55,56,53,54,51,52,59,60,47,48,49,50,67,68,61,62,65,66,63,64/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:130nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;;s2d4;d3s4;s5d9;s6d10;s7d11;s8d12;d5;d6;d7;d8;s13;s14;s21;s22;s19;s20;;;;;;;;;;;s29;s30;;;s41;s42;s41;s42;s9s19s31;s10s20s32;s11s21s33;s12s22s34;s15s25;s16s26;s17s29;s18s30;s23s39;s24s40;s27s43;s28s44;s35s36s45;s37s38s46;d23;d24;d25;d26;d27;d28;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:.9638,-6.1505,0;1.9638,-6.1577,0;.4575,-7.0189,0;1.9563,-7.8928,0;;-7.772,-12.1214,0;3.2968,-3.0731,0;-4.0602,-11.4407,0;1.3133,.9518,0;-7.1211,-13.607,0;4.9188,-3.0776,0;-2.659,-12.2577,0;2.4626,-7.0245,0;.9512,-7.8945,0;1.0015,0,0;-6.9082,-12.6283,0;4.1061,-3.6631,0;-3.0636,-11.3414,0;-.3065,.9518,0;-8.5181,-12.7872,0;3.6099,-2.1234,0;-4.2709,-12.4181,0;3.4626,-7.0273,0;.4475,-8.7584,0;3.0231,-1.3137,0;-5.1868,-12.8195,0;-1.2577,1.2604,0;-9.4946,-12.5719,0;4.9679,-5.1655,0;-1.5599,-10.4818,0;.4993,2.5426,0;-8.6283,-14.567,0;5.1981,-1.3126,0;-3.3114,-13.9213,0;-2.1454,-3.5296,0;-.959,-4.2993,0;-13.4875,-9.781,0;-14.6793,-10.5423,0;4.9651,-6.1655,0;-1.0562,-9.618,0;-1.5839,-1.3651,0;-11.7496,-11.188,0;-1.7922,-.3871,0;-10.7731,-11.4033,0;-1.3756,-2.3432,0;-12.7262,-10.9728,0;.5008,1.5426,0;-8.1208,-13.7053,0;4.6103,-2.1216,0;-3.409,-12.9261,0;2.0284,-1.417,0;-5.9923,-12.227,0;4.1033,-4.6631,0;-2.5599,-10.4776,0;3.9651,-6.1627,0;-.5525,-8.7541,0;-2.0006,.591,0;-9.7965,-11.6186,0;-1.1673,-3.3213,0;-13.7027,-10.7575,0;3.9602,-7.8947,0;.9438,-9.6265,0;3.4309,-.4006,0;-5.2972,-13.8134,0;-1.466,2.2385,0;-10.1693,-13.31,0;5.8353,-4.668,0;-1.0636,-11.35,0;.7163,-5.7161,0;2.2157,-5.7258,0;-.0425,-7.0153,0;2.2058,-8.3262,0;-.2944,-.4041,0;-7.8214,-11.6238,0;2.8209,-3.2262,0;-4.3932,-11.0677,0;1.789,1.1056,0;-6.7886,-13.9805,0;5.3938,-3.2336,0;-2.1704,-12.3636,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-9.0591,-14.3132,0;-8.1975,-14.8207,0;-8.882,-14.9978,0;4.7936,-1.0187,0;5.6026,-1.6066,0;5.492,-.9081,0;-3.8091,-13.9701,0;-2.8138,-13.8725,0;-3.2627,-14.4189,0;-2.2495,-3.0405,0;-2.0412,-4.0186,0;-2.6344,-3.6337,0;-1.448,-4.4035,0;-.47,-4.1952,0;-.8548,-4.7884,0;-12.9992,-9.8886,0;-13.9758,-9.6734,0;-13.3799,-9.2927,0;-14.5717,-10.054,0;-14.7869,-11.0306,0;-15.1676,-10.4347,0;4.9637,-6.6655,0;5.4651,-6.1669,0;-.6243,-9.8698,0;-1.4881,-9.3661,0;-2.073,-1.4693,0;-1.0949,-1.261,0;-11.642,-10.6998,0;-11.8572,-11.6763,0;-1.3032,-.2829,0;-2.2813,-.4912,0;-10.8807,-11.8916,0;-10.6654,-10.915,0;-1.8646,-2.4474,0;-.8866,-2.239,0;-12.6185,-10.4845,0;-12.8338,-11.4611,0;1.8245,-1.8735,0;-5.9371,-11.73,0;3.6696,-4.9118,0;-2.808,-10.0435,0;3.7163,-5.729,0;-.8006,-8.32,0;-2.4761,.7453,0;-9.4592,-11.2495,0;-.6783,-3.2171,0;-13.8104,-11.2458,0;
DuplicatesCHEMBL109576_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109576_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109576_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109576_p7.sdf