CompChem-Database: details for selected entry

CHEMBL5185413_m2 (2527193)

FormulaC55H62N4O4P
MW874.09
InChIKeyOHOUNLGMSYMBEG-YJMPQVJSNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms126
Number_Heavy_Atoms64
Number_Rings6
Number_Bonds131
Rotat_Bonds29
Unbranched_Chain3
Chiral_Centers0
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP9.66
logP9.2065
PSA129.99
MR263.044
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol18.87194
PM7_Total_Energy_ev-9689.94619
PM7_Electronic_Energy_ev-139338.70989
PM7_Dipole_Debye19.95073
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.634
PM7_LUMO_Energy_ev-3.448
PM7_COSMO_Area_square_ang746.8
PM7_COSMO_Volue_cubic_ang1159.14
PM7_Electron_Affinity_ev3.448
PM7_Ionization_Energy_ev10.634
PM7_Energy_Gap_ev7.186
PM7_Global_Hardness_ev3.593
PM7_Global_Softness_ev0.27831895352073477
PM7_Chemical_Potential_ev-7.041
PM7_Electronigativity_ev7.041
PM7_Back_Donation_Energy_ev-0.89825
PM7_Electrophilicity_ev6.8989258279988865
OPENEYE_Name[3-oxo-3-[[2-(4-phenylbutanoylamino)-1,1-bis[(4-phenylbutanoylamino)methyl]ethyl]amino]propyl]-triphenyl-phosphonium
SMILESc1ccc(cc1)CCCC(=O)NCC(CNC(=O)CCCc2ccccc2)(CNC(=O)CCCc3ccccc3)NC(=O)CC[P+](c4ccccc4)(c5ccccc5)c6ccccc6
Canonical_SMILESO=C(NC(CNC(=O)CCCc1ccccc1)(CNC(=O)CCCc1ccccc1)CNC(=O)CCCc1ccccc1)CCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI1/C55H61N4O4P/c60-51(37-19-28-45-22-7-1-8-23-45)56-42-55(43-57-52(61)38-20-29-46-24-9-2-10-25-46,44-58-53(62)39-21-30-47-26-11-3-12-27-47)59-54(63)40-41-64(48-31-13-4-14-32-48,49-33-15-5-16-34-49)50-35-17-6-18-36-50/h1-18,22-27,31-36H,19-21,28-30,37-44H2,(H3-,56,57,58,59,60,61,62,63)/p+1/fC55H62N4O4P/h56-59H/q+1
InChI_3D1S/C55H63N4O4P/c60-51(37-19-28-45-22-7-1-8-23-45)56-42-55(43-57-52(61)38-20-29-46-24-9-2-10-25-46,44-58-53(62)39-21-30-47-26-11-3-12-27-47)59-54(63)40-41-64(48-31-13-4-14-32-48,49-33-15-5-16-34-49)50-35-17-6-18-36-50/h1-18,22-27,31-36,64H,19-21,28-30,37-44H2,(H,56,60)(H,57,61)(H,58,62)(H,59,63)
AuxInfo1/6/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,48,49,50,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,44,45,46,47,54,51,52,53,31,32,33,34,35,36,37,38,39,40,55,56,57,58,59,60,61,62,63,64/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24,25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39)(42,43,44)(45,46,47)(48,49,50)(51,52,53)(56,57,58)(60,61,62)/F:m/E:m/CRV:60-1,64+1/rA:126nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;s31;s32;s33;s37;s38;s39;s40;s41s44;s42s45;s43s46;;;;s47;s51s52s53;s37s51;s38s52;s39s53;s40s55;d37;d38;d39;d40;s34s35s36s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;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;s56;s57;s58;s59;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,16.7708,0;-2.0284,13.0104,0;5.4924,13.0104,0;-.8675,.4975,0;.8675,.4975,0;8.8789,8.5119,0;8.8789,6.7769,0;-7.1469,8.5089,0;-7.1469,10.2439,0;.8645,16.2733,0;2.5995,16.2733,0;-1.5309,12.1429,0;-1.5309,13.8779,0;4.9949,13.8779,0;4.9949,12.1429,0;-.8675,1.5027,0;.8675,1.5027,0;7.8737,8.5119,0;7.8737,6.7769,0;-6.1417,8.5089,0;-6.1417,10.2439,0;.8645,15.2681,0;2.5995,15.2681,0;-.5257,12.1429,0;-.5257,13.8779,0;3.9897,13.8779,0;3.9897,12.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,14.7604,0;-.018,13.0104,0;3.482,13.0104,0;0,6.0104,0;3.366,7.6444,0;-1.634,9.3764,0;1.732,10.0104,0;0,3.0104,0;6.366,7.6444,0;-4.634,9.3764,0;0,5.0104,0;4.366,7.6444,0;-2.634,9.3764,0;1.732,11.0104,0;0,4.0104,0;5.366,7.6444,0;-3.634,9.3764,0;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,12.0104,0;.866,8.5104,0;.866,6.5104,0;2.866,8.5104,0;-1.134,8.5104,0;.866,9.5104,0;-.866,6.5104,0;2.866,6.7784,0;-1.134,10.2425,0;2.5981,9.5104,0;1.732,13.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,17.2708,0;-2.5284,13.0104,0;5.9924,13.0104,0;-1.3001,.2469,0;1.3001,.2469,0;9.1296,8.9445,0;9.1296,6.3442,0;-7.3975,8.0763,0;-7.3975,10.6766,0;.4319,16.5239,0;3.0322,16.5239,0;-1.7815,11.7102,0;-1.7815,14.3105,0;5.2456,14.3106,0;5.2456,11.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.625,8.9456,0;7.625,6.3431,0;-5.893,8.0752,0;-5.893,10.6777,0;.4308,15.0194,0;3.0333,15.0194,0;-.2769,11.7092,0;-.2769,14.3116,0;3.741,14.3117,0;3.741,11.7092,0;.5,3.0104,0;-.5,3.0104,0;6.366,8.1444,0;6.366,7.1444,0;-4.634,8.8764,0;-4.634,9.8764,0;-.5,5.0104,0;.5,5.0104,0;4.366,7.1444,0;4.366,8.1444,0;-2.634,9.8764,0;-2.634,8.8764,0;2.232,11.0104,0;1.232,11.0104,0;.5,4.0104,0;-.5,4.0104,0;5.366,8.1444,0;5.366,7.1444,0;-3.634,8.8764,0;-3.634,9.8764,0;.366,7.5104,0;1.366,7.5104,0;1.866,8.0104,0;1.866,9.0104,0;-.134,9.0104,0;-.134,8.0104,0;2.232,12.0104,0;1.232,12.0104,0;1.299,6.2604,0;3.116,8.9434,0;-1.384,8.0774,0;.433,9.7604,0;
DuplicatesCHEMBL5185413_m2;CHEMBL5221976
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185413_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185413_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185413_m2.sdf