CompChem-Database: details for selected entry

CHEMBL5188563_m2 (2530547)

FormulaC65H73N7O4P
MW1047.31
InChIKeyBRYPHBAJRAFVBU-BYDMUODINA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms150
Number_Heavy_Atoms77
Number_Rings6
Number_Bonds155
Rotat_Bonds36
Unbranched_Chain9
Chiral_Centers0
ONatoms11
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.42
logP11.5522
PSA201.36
MR310.838
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol90.20783
PM7_Total_Energy_ev-11623.78663
PM7_Electronic_Energy_ev-178734.72244
PM7_Dipole_Debye30.09153
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.364
PM7_LUMO_Energy_ev-4.383
PM7_COSMO_Area_square_ang918.09
PM7_COSMO_Volue_cubic_ang1404.17
PM7_Electron_Affinity_ev4.383
PM7_Ionization_Energy_ev10.364
PM7_Energy_Gap_ev5.981
PM7_Global_Hardness_ev2.9905
PM7_Global_Softness_ev0.3343922420999833
PM7_Chemical_Potential_ev-7.3735
PM7_Electronigativity_ev7.3735
PM7_Back_Donation_Energy_ev-0.747625
PM7_Electrophilicity_ev9.090202683497743
OPENEYE_Nametris(4-cyanophenyl)-[10-oxo-10-[[2-(4-phenylbutanoylamino)-1,1-bis[(4-phenylbutanoylamino)methyl]ethyl]amino]decyl]phosphonium
SMILESC(#N)c1ccc(cc1)[P+](c2ccc(cc2)C#N)(c3ccc(cc3)C#N)CCCCCCCCCC(=O)NC(CNC(=O)CCCc4ccccc4)(CNC(=O)CCCc5ccccc5)CNC(=O)CCCc6ccccc6
Canonical_SMILESN#Cc1ccc(cc1)P(c1ccc(cc1)C#N)(c1ccc(cc1)C#N)CCCCCCCCCC(=O)NC(CNC(=O)CCCc1ccccc1)(CNC(=O)CCCc1ccccc1)CNC(=O)CCCc1ccccc1
InChI1/C65H72N7O4P/c66-46-55-33-39-58(40-34-55)77(59-41-35-56(47-67)36-42-59,60-43-37-57(48-68)38-44-60)45-16-5-3-1-2-4-15-29-64(76)72-65(49-69-61(73)30-17-26-52-20-9-6-10-21-52,50-70-62(74)31-18-27-53-22-11-7-12-23-53)51-71-63(75)32-19-28-54-24-13-8-14-25-54/h6-14,20-25,33-44H,1-5,15-19,26-32,45,49-51H2,(H3-,69,70,71,72,73,74,75,76)/p+1/fC65H73N7O4P/h69-72H/q+1
InChI_3D1S/C65H74N7O4P/c66-46-55-33-39-58(40-34-55)77(59-41-35-56(47-67)36-42-59,60-43-37-57(48-68)38-44-60)45-16-5-3-1-2-4-15-29-64(76)72-65(49-69-61(73)30-17-26-52-20-9-6-10-21-52,50-70-62(74)31-18-27-53-22-11-7-12-23-53)51-71-63(75)32-19-28-54-24-13-8-14-25-54/h6-14,20-25,33-44,77H,1-5,15-19,26-32,45,49-51H2,(H,69,73)(H,70,74)(H,71,75)(H,72,76)
AuxInfo1/6/N:57,56,58,55,59,4,5,6,7,8,9,10,11,12,54,60,51,52,53,19,20,21,22,23,24,44,45,46,50,47,48,49,13,14,15,16,17,18,25,26,27,28,29,30,64,1,2,3,61,62,63,34,35,36,31,32,33,37,38,39,40,41,42,43,65,66,67,68,69,70,71,72,73,74,75,76,77/E:(6,7,8)(9,10,11,12,13,14)(17,18,19)(20,21,22,23,24,25)(26,27,28)(30,31,32)(33,34,35,36,37,38)(39,40,41,42,43,44)(46,47,48)(49,50,51)(52,53,54)(55,56,57)(58,59,60)(61,62,63)(66,67,68)(69,70,71)(73,74,75)/F:m/E:m/CRV:73-1,77+1/rA:150nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d4;s4;d5;s5;d6;s6;;;;;;;s7;d8;s9;d10;s11;d12;d13;s14;d15;s16;d17;s18;s1s13d14;s2s15d16;s3s17d18;d19s20;d21s22;d23s24;s25d26;s27d28;s29d30;;;;;s34;s35;s36;s40;s41;s42;s43;s44s47;s45s48;s46s49;s50;s54;s55;s56;s57;s58;s59;;;;s60;s61s62s63;t1;t2;t3;s40s61;s41s62;s42s63;s43s65;d40;d41;d42;d43;s37s38s39s64;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;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s69;s70;s71;s72;/rC:1.732,24.7708,0;-3.0284,20.0104,0;6.4924,20.0104,0;;9.3764,7.6444,0;-7.6444,9.3764,0;-.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;.8645,23.2733,0;2.5995,23.2733,0;-1.5309,19.1429,0;-1.5309,20.8779,0;4.9949,20.8779,0;4.9949,19.1429,0;-.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;.8645,22.2681,0;2.5995,22.2681,0;-.5257,19.1429,0;-.5257,20.8779,0;3.9897,20.8779,0;3.9897,19.1429,0;1.732,23.7708,0;-2.0284,20.0104,0;5.4924,20.0104,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,21.7604,0;-.018,20.0104,0;3.482,20.0104,0;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;1.732,12.0104,0;1.732,13.0104,0;1.732,14.0104,0;1.732,15.0104,0;1.732,16.0104,0;1.732,17.0104,0;1.732,18.0104,0;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,19.0104,0;.866,8.5104,0;1.732,25.7708,0;-4.0284,20.0104,0;7.4924,20.0104,0;.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;1.732,20.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;-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;.4319,23.5239,0;3.0322,23.5239,0;-1.7815,18.7102,0;-1.7815,21.3105,0;5.2456,21.3106,0;5.2456,18.7103,0;-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;.4308,22.0194,0;3.0333,22.0194,0;-.2769,18.7092,0;-.2769,21.3116,0;3.741,21.3117,0;3.741,18.7092,0;.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;2.232,12.0104,0;1.232,12.0104,0;2.232,13.0104,0;1.232,13.0104,0;2.232,14.0104,0;1.232,14.0104,0;2.232,15.0104,0;1.232,15.0104,0;2.232,16.0104,0;1.232,16.0104,0;2.232,17.0104,0;1.232,17.0104,0;2.232,18.0104,0;1.232,18.0104,0;.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;2.232,19.0104,0;1.232,19.0104,0;1.299,6.2604,0;3.116,8.9434,0;-1.384,8.0774,0;.433,9.7604,0;
DuplicatesCHEMBL5188563_m2;CHEMBL5221811
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188563_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188563_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188563_m2.sdf