CompChem-Database: details for selected entry

CHEMBL109576_p0 (10296)

FormulaC46H60N14O8
MW937.07
InChIKeyYAZOZMHWEQAMTJ-GCQYZQNENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms68
Number_Rings5
Number_Bonds132
Rotat_Bonds30
Unbranched_Chain4
Chiral_Centers0
ONatoms22
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors8
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-1.02
logP3.5008
PSA259
MR255.779
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-200.52985
PM7_Total_Energy_ev-11429.45881
PM7_Electronic_Energy_ev-147711.29652
PM7_Dipole_Debye10.42898
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.164
PM7_LUMO_Energy_ev-1.316
PM7_COSMO_Area_square_ang900.89
PM7_COSMO_Volue_cubic_ang1142.15
PM7_Electron_Affinity_ev1.316
PM7_Ionization_Energy_ev8.164
PM7_Energy_Gap_ev6.848
PM7_Global_Hardness_ev3.424
PM7_Global_Softness_ev0.29205607476635514
PM7_Chemical_Potential_ev-4.74
PM7_Electronigativity_ev4.74
PM7_Back_Donation_Energy_ev-0.856
PM7_Electrophilicity_ev3.2808995327102806
OPENEYE_Name~{N}1,~{N}3-bis[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-oxo-ethyl]benzene-1,3-dicarboxamide
SMILESc1cc(cc(c1)C(=O)NCC(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCCN(C)C)C(=O)NCC(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)NCCCN(C)C
Canonical_SMILESCN(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)NCCCN(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)/f/h47-54H
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)
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:128nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.9501,-10.1668,0;4.9573,-9.1668,0;5.8185,-10.6731,0;6.6924,-9.1743,0;;11.6882,-2.6998,0;3.2968,-3.0731,0;10.1205,-6.1063,0;1.3133,.9518,0;12.9948,-3.6609,0;4.9188,-3.0776,0;8.4986,-6.0993,0;5.824,-8.6679,0;6.694,-10.1794,0;1.0015,0,0;11.9932,-3.6538,0;4.1061,-3.6631,0;9.3071,-6.6905,0;-.3065,.9518,0;12.5014,-2.118,0;3.6099,-2.1234,0;9.8142,-5.1545,0;5.8269,-7.6679,0;7.5579,-10.6831,0;3.0231,-1.3137,0;10.4068,-4.3489,0;-1.2577,1.2604,0;12.5057,-1.118,0;4.9679,-5.1655,0;8.4346,-8.1868,0;.4993,2.5426,0;14.2621,-2.401,0;5.1981,-1.3126,0;8.2318,-4.3324,0;-5.479,4.4511,0;-6.0136,2.8036,0;10.795,3.8893,0;12.5271,3.8819,0;4.9651,-6.1655,0;8.4304,-9.1868,0;-3.3684,2.8557,0;11.6504,1.3856,0;-2.4172,2.5471,0;11.6461,.3857,0;-4.3195,3.1644,0;11.6547,2.3856,0;.5008,1.5426,0;13.31,-2.707,0;4.6103,-2.1216,0;8.8139,-5.1455,0;2.0284,-1.417,0;11.4007,-4.4593,0;4.1033,-4.6631,0;9.3028,-7.6905,0;4.9623,-7.1655,0;8.4261,-10.1868,0;-1.466,2.2385,0;11.6418,-.6143,0;-5.2707,3.473,0;11.6589,3.3856,0;6.6943,-7.1704,0;7.5537,-11.6831,0;3.4309,-.4006,0;10.0054,-3.433,0;-2.0006,.591,0;13.3739,-.6217,0;5.8353,-4.668,0;7.5708,-7.6831,0;4.5157,-10.4143,0;4.5254,-8.9149,0;5.8149,-11.1731,0;7.1258,-8.9248,0;-.2944,-.4041,0;11.2136,-2.5425,0;2.8209,-3.2262,0;10.5954,-6.2628,0;1.789,1.1056,0;13.2862,-4.0672,0;5.3938,-3.2336,0;8.0224,-6.2519,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;14.1091,-1.925,0;14.4151,-2.877,0;14.7381,-2.248,0;4.7936,-1.0187,0;5.6026,-1.6066,0;5.492,-.9081,0;8.6383,-4.0414,0;7.8252,-4.6235,0;7.9407,-3.9258,0;-4.99,4.5552,0;-5.9681,4.3469,0;-5.5832,4.9401,0;-6.3483,3.175,0;-5.6789,2.4321,0;-6.385,2.4688,0;10.5432,3.4574,0;11.0469,4.3213,0;10.3631,4.1412,0;12.2789,4.316,0;12.7752,3.4478,0;12.9612,4.1301,0;5.4651,-6.1669,0;4.4651,-6.1641,0;7.9304,-9.1847,0;8.9304,-9.189,0;-3.2141,3.3313,0;-3.5227,2.3801,0;11.1504,1.3878,0;12.1504,1.3835,0;-2.5715,2.0715,0;-2.2629,3.0227,0;12.1461,.3835,0;11.1461,.3878,0;-4.1652,3.64,0;-4.4739,2.6888,0;11.1547,2.3878,0;12.1546,2.3835,0;1.8245,-1.8735,0;11.6013,-4.9173,0;3.6696,-4.9118,0;9.7347,-7.9424,0;4.5285,-7.4143,0;8.858,-10.4387,0;-1.0946,2.5732,0;11.2077,-.8625,0;
DuplicatesCHEMBL109576_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109576_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109576_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109576_p0.sdf