CompChem-Database: details for selected entry

CHEMBL5195773_m2 (2538503)

FormulaC60H72N4O4P
MW944.23
InChIKeyBWWLZONCTARKSX-CPLFCVHKNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms141
Number_Heavy_Atoms69
Number_Rings6
Number_Bonds146
Rotat_Bonds34
Unbranched_Chain7
Chiral_Centers0
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.13
logP11.157
PSA129.99
MR287.079
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-0.85709
PM7_Total_Energy_ev-10439.77433
PM7_Electronic_Energy_ev-146328.42759
PM7_Dipole_Debye38.42916
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.3
PM7_LUMO_Energy_ev-3.45
PM7_COSMO_Area_square_ang907.64
PM7_COSMO_Volue_cubic_ang1253.47
PM7_Electron_Affinity_ev3.45
PM7_Ionization_Energy_ev10.3
PM7_Energy_Gap_ev6.85
PM7_Global_Hardness_ev3.425
PM7_Global_Softness_ev0.291970802919708
PM7_Chemical_Potential_ev-6.875
PM7_Electronigativity_ev6.875
PM7_Back_Donation_Energy_ev-0.85625
PM7_Electrophilicity_ev6.900091240875913
OPENEYE_Name[8-oxo-8-[[2-(4-phenylbutanoylamino)-1,1-bis[(4-phenylbutanoylamino)methyl]ethyl]amino]octyl]-triphenyl-phosphonium
SMILESc1ccc(cc1)CCCC(=O)NCC(CNC(=O)CCCc2ccccc2)(CNC(=O)CCCc3ccccc3)NC(=O)CCCCCCC[P+](c4ccccc4)(c5ccccc5)c6ccccc6
Canonical_SMILESO=C(NCC(NC(=O)CCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)(CNC(=O)CCCc1ccccc1)CNC(=O)CCCc1ccccc1)CCCc1ccccc1
InChI1/C60H71N4O4P/c65-56(43-24-33-50-27-10-4-11-28-50)61-47-60(48-62-57(66)44-25-34-51-29-12-5-13-30-51,49-63-58(67)45-26-35-52-31-14-6-15-32-52)64-59(68)42-22-2-1-3-23-46-69(53-36-16-7-17-37-53,54-38-18-8-19-39-54)55-40-20-9-21-41-55/h4-21,27-32,36-41H,1-3,22-26,33-35,42-49H2,(H3-,61,62,63,64,65,66,67,68)/p+1/fC60H72N4O4P/h61-64H/q+1
InChI_3D1S/C60H73N4O4P/c65-56(43-24-33-50-27-10-4-11-28-50)61-47-60(48-62-57(66)44-25-34-51-29-12-5-13-30-51,49-63-58(67)45-26-35-52-31-14-6-15-32-52)64-59(68)42-22-2-1-3-23-46-69(53-36-16-7-17-37-53,54-38-18-8-19-39-54)55-40-20-9-21-41-55/h4-21,27-32,36-41,69H,1-3,22-26,33-35,42-49H2,(H,61,65)(H,62,66)(H,63,67)(H,64,68)
AuxInfo1/6/N:53,52,54,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,51,55,48,49,50,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,47,44,45,46,59,56,57,58,31,32,33,34,35,36,37,38,39,40,60,61,62,63,64,65,66,67,68,69/E:(4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18,19,20,21)(24,25,26)(27,28,29,30,31,32)(33,34,35)(36,37,38,39,40,41)(43,44,45)(47,48,49)(50,51,52)(53,54,55)(56,57,58)(61,62,63)(65,66,67)/F:m/E:m/CRV:65-1,69+1/rA:141nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;s52;s53;s54;;;;s55;s56s57s58;s37s56;s38s57;s39s58;s40s60;d37;d38;d39;d40;s34s35s36s59;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;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s61;s62;s63;s64;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,21.7708,0;-2.0284,18.0104,0;5.4924,18.0104,0;-.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;.8645,21.2733,0;2.5995,21.2733,0;-1.5309,17.1429,0;-1.5309,18.8779,0;4.9949,18.8779,0;4.9949,17.1429,0;-.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;.8645,20.2681,0;2.5995,20.2681,0;-.5257,17.1429,0;-.5257,18.8779,0;3.9897,18.8779,0;3.9897,17.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,19.7604,0;-.018,18.0104,0;3.482,18.0104,0;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;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,17.0104,0;.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;1.732,18.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,22.2708,0;-2.5284,18.0104,0;5.9924,18.0104,0;-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;.4319,21.5239,0;3.0322,21.5239,0;-1.7815,16.7102,0;-1.7815,19.3105,0;5.2456,19.3106,0;5.2456,16.7103,0;-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;.4308,20.0194,0;3.0333,20.0194,0;-.2769,16.7092,0;-.2769,19.3116,0;3.741,19.3117,0;3.741,16.7092,0;.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;.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;2.232,17.0104,0;1.232,17.0104,0;1.299,6.2604,0;3.116,8.9434,0;-1.384,8.0774,0;.433,9.7604,0;
DuplicatesCHEMBL5195773_m2;CHEMBL5222222
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195773_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195773_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195773_m2.sdf