CompChem-Database: details for selected entry

CHEMBL5194381_m2 (2536991)

FormulaC57H63NO7P
MW905.1
InChIKeyKMCOHNSJMKZXMA-LAUXFERWNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms129
Number_Heavy_Atoms66
Number_Rings6
Number_Bonds134
Rotat_Bonds31
Unbranched_Chain4
Chiral_Centers0
ONatoms8
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.02
logP10.095
PSA121.59
MR267.508
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-106.21107
PM7_Total_Energy_ev-10275.50502
PM7_Electronic_Energy_ev-152865.56413
PM7_Dipole_Debye21.44037
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.536
PM7_LUMO_Energy_ev-3.442
PM7_COSMO_Area_square_ang719.96
PM7_COSMO_Volue_cubic_ang1202.17
PM7_Electron_Affinity_ev3.442
PM7_Ionization_Energy_ev11.536
PM7_Energy_Gap_ev8.094
PM7_Global_Hardness_ev4.047
PM7_Global_Softness_ev0.24709661477637757
PM7_Chemical_Potential_ev-7.489
PM7_Electronigativity_ev7.489
PM7_Back_Donation_Energy_ev-1.01175
PM7_Electrophilicity_ev6.929221769211762
OPENEYE_Name[5-oxo-5-[[2-(4-phenylbutanoyloxy)-1,1-bis(4-phenylbutanoyloxymethyl)ethyl]amino]pentyl]-triphenyl-phosphonium
SMILESc1ccc(cc1)CCCC(=O)OCC(COC(=O)CCCc2ccccc2)(COC(=O)CCCc3ccccc3)NC(=O)CCCC[P+](c4ccccc4)(c5ccccc5)c6ccccc6
Canonical_SMILESO=C(OCC(NC(=O)CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)CCCc1ccccc1
InChI1/C57H62NO7P/c59-53(39-19-20-43-66(50-33-13-4-14-34-50,51-35-15-5-16-36-51)52-37-17-6-18-38-52)58-57(44-63-54(60)40-21-30-47-24-7-1-8-25-47,45-64-55(61)41-22-31-48-26-9-2-10-27-48)46-65-56(62)42-23-32-49-28-11-3-12-29-49/h1-18,24-29,33-38H,19-23,30-32,39-46H2/p+1/fC57H63NO7P/h58H/q+1
InChI_3D1S/C57H64NO7P/c59-53(39-19-20-43-66(50-33-13-4-14-34-50,51-35-15-5-16-36-51)52-37-17-6-18-38-52)58-57(44-63-54(60)40-21-30-47-24-7-1-8-25-47,45-64-55(61)41-22-31-48-26-9-2-10-27-48)46-65-56(62)42-23-32-49-28-11-3-12-29-49/h1-18,24-29,33-38,66H,19-23,30-32,39-46H2,(H,58,59)
AuxInfo1/5/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,51,52,48,49,50,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,44,45,46,47,56,53,54,55,31,32,33,34,35,36,37,38,39,40,57,58,59,60,61,62,63,64,65,66/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(21,22,23)(24,25,26,27,28,29)(30,31,32)(33,34,35,36,37,38)(40,41,42)(44,45,46)(47,48,49)(50,51,52)(54,55,56)(60,61,62)(63,64,65)/F:m/E:m/CRV:59-1,66+1/rA:129nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41s45;s42s46;s43s47;s44;s51;;;;s52;s53s54s55;s37s57;d37;d38;d39;d40;s38s53;s39s54;s40s55;s34s35s36s56;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;s58;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,18.7708,0;-2.0284,15.0104,0;5.4924,15.0104,0;-.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;.8645,18.2733,0;2.5995,18.2733,0;-1.5309,14.1429,0;-1.5309,15.8779,0;4.9949,15.8779,0;4.9949,14.1429,0;-.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;.8645,17.2681,0;2.5995,17.2681,0;-.5257,14.1429,0;-.5257,15.8779,0;3.9897,15.8779,0;3.9897,14.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,16.7604,0;-.018,15.0104,0;3.482,15.0104,0;1.732,10.0104,0;0,6.0104,0;3.366,7.6444,0;-1.634,9.3764,0;0,3.0104,0;6.366,7.6444,0;-4.634,9.3764,0;1.732,11.0104,0;0,5.0104,0;4.366,7.6444,0;-2.634,9.3764,0;0,4.0104,0;5.366,7.6444,0;-3.634,9.3764,0;1.732,12.0104,0;1.732,13.0104,0;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,14.0104,0;.866,8.5104,0;.866,9.5104,0;2.5981,9.5104,0;-.866,6.5104,0;2.866,6.7784,0;-1.134,10.2425,0;.866,6.5104,0;2.866,8.5104,0;-1.134,8.5104,0;1.732,15.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,19.2708,0;-2.5284,15.0104,0;5.9924,15.0104,0;-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;.4319,18.5239,0;3.0322,18.5239,0;-1.7815,13.7102,0;-1.7815,16.3105,0;5.2456,16.3106,0;5.2456,13.7103,0;-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;.4308,17.0194,0;3.0333,17.0194,0;-.2769,13.7092,0;-.2769,16.3116,0;3.741,16.3117,0;3.741,13.7092,0;.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;2.232,11.0104,0;1.232,11.0104,0;-.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;.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;.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;2.232,14.0104,0;1.232,14.0104,0;.433,9.7604,0;
DuplicatesCHEMBL5194381_m2;CHEMBL5222400
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194381_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194381_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194381_m2.sdf