CompChem-Database: details for selected entry

CHEMBL5197103_m2 (2539956)

FormulaC65H82N4O7P
MW1062.36
InChIKeyWTQPOQXLCUKTAJ-WMSYNTANNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms159
Number_Heavy_Atoms77
Number_Rings6
Number_Bonds164
Rotat_Bonds39
Unbranched_Chain9
Chiral_Centers0
ONatoms11
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.68
logP11.963
PSA157.68
MR316.169
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-130.83339
PM7_Total_Energy_ev-12074.28766
PM7_Electronic_Energy_ev-179418.63367
PM7_Dipole_Debye34.14097
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.269
PM7_LUMO_Energy_ev-3.481
PM7_COSMO_Area_square_ang975.2
PM7_COSMO_Volue_cubic_ang1393.15
PM7_Electron_Affinity_ev3.481
PM7_Ionization_Energy_ev10.269
PM7_Energy_Gap_ev6.788
PM7_Global_Hardness_ev3.394
PM7_Global_Softness_ev0.2946375957572186
PM7_Chemical_Potential_ev-6.875
PM7_Electronigativity_ev6.875
PM7_Back_Donation_Energy_ev-0.8485
PM7_Electrophilicity_ev6.963115055981143
OPENEYE_Nametris(3-methoxyphenyl)-[10-oxo-10-[[2-(4-phenylbutanoylamino)-1,1-bis[(4-phenylbutanoylamino)methyl]ethyl]amino]decyl]phosphonium
SMILESc1ccc(cc1)CCCC(=O)NCC(CNC(=O)CCCc2ccccc2)(CNC(=O)CCCc3ccccc3)NC(=O)CCCCCCCCC[P+](c4cccc(c4)OC)(c5cccc(c5)OC)c6cccc(c6)OC
Canonical_SMILESCOc1cccc(c1)P(c1cccc(c1)OC)(c1cccc(c1)OC)CCCCCCCCCC(=O)NC(CNC(=O)CCCc1ccccc1)(CNC(=O)CCCc1ccccc1)CNC(=O)CCCc1ccccc1
InChI1/C65H81N4O7P/c1-74-55-35-23-38-58(46-55)77(59-39-24-36-56(47-59)75-2,60-40-25-37-57(48-60)76-3)45-19-8-6-4-5-7-18-41-64(73)69-65(49-66-61(70)42-20-32-52-26-12-9-13-27-52,50-67-62(71)43-21-33-53-28-14-10-15-29-53)51-68-63(72)44-22-34-54-30-16-11-17-31-54/h9-17,23-31,35-40,46-48H,4-8,18-22,32-34,41-45,49-51H2,1-3H3,(H3-,66,67,68,69,70,71,72,73)/p+1/fC65H82N4O7P/h66-69H/q+1
InChI_3D1S/C65H83N4O7P/c1-74-55-35-23-38-58(46-55)77(59-39-24-36-56(47-59)75-2,60-40-25-37-57(48-60)76-3)45-19-8-6-4-5-7-18-41-64(73)69-65(49-66-61(70)42-20-32-52-26-12-9-13-27-52,50-67-62(71)43-21-33-53-28-14-10-15-29-53)51-68-63(72)44-22-34-54-30-16-11-17-31-54/h9-17,23-31,35-40,46-48,77H,4-8,18-22,32-34,41-45,49-51H2,1-3H3,(H,66,70)(H,67,71)(H,68,72)(H,69,73)
AuxInfo1/6/N:41,42,43,57,56,58,55,59,1,2,3,4,5,6,7,8,9,54,60,51,52,53,10,11,12,13,14,15,16,17,18,44,45,46,19,20,21,22,23,24,50,47,48,49,64,25,26,27,61,62,63,28,29,30,31,32,33,34,35,36,37,38,39,40,65,66,67,68,69,70,71,72,73,74,75,76,77/E:(1,2,3)(9,10,11)(12,13,14,15,16,17)(20,21,22)(23,24,25)(26,27,28,29,30,31)(32,33,34)(35,36,37)(38,39,40)(42,43,44)(46,47,48)(49,50,51)(52,53,54)(55,56,57)(58,59,60)(61,62,63)(66,67,68)(70,71,72)(74,75,76)/F:m/E:m/CRV:70-1,77+1/rA:159nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;;s4;d5;s6;d7;s8;d9;d10;d11;d12;s10;s11;s12;;;;d13s14;d15s16;d17s18;s19d25;s20d26;s21d27;d22s25;d23s26;d24s27;;;;;;;;s28;s29;s30;s37;s38;s39;s40;s44s47;s45s48;s46s49;s50;s54;s55;s56;s57;s58;s59;;;;s60;s61s62s63;s37s61;s38s62;s39s63;s40s65;d37;d38;d39;d40;s31s41;s32s42;s33s43;s34s35s36s64;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;s41;s41;s41;s42;s42;s42;s43;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;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s66;s67;s68;s69;/rC:;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;2.5995,23.2733,0;-1.5309,20.8779,0;4.9949,20.8779,0;-.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;1.732,23.7708,0;-2.0284,20.0104,0;5.4924,20.0104,0;2.5995,22.2681,0;-.5257,20.8779,0;3.9897,20.8779,0;.8645,22.2681,0;-.5257,19.1429,0;3.9897,19.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;.8645,23.2733,0;-1.5309,19.1429,0;4.9949,19.1429,0;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;.0007,24.7745,0;-3.0321,18.279,0;4.9975,17.4109,0;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;.866,6.5104,0;2.866,8.5104,0;-1.134,8.5104,0;.866,9.5104,0;-.866,6.5104,0;2.866,6.7783,0;-1.134,10.2424,0;2.5981,9.5104,0;-.0008,23.7746,0;-2.0321,18.2776,0;5.4962,18.2776,0;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;3.0322,23.5239,0;-1.7815,21.3105,0;5.2456,21.3106,0;-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;1.732,24.2708,0;-2.5284,20.0104,0;5.9924,20.0104,0;3.0333,22.0194,0;-.2769,21.3116,0;3.741,21.3116,0;.4308,22.0194,0;-.2769,18.7091,0;3.741,18.7092,0;.5007,24.7738,0;-.4993,24.7753,0;.0014,25.2745,0;-3.0314,18.779,0;-3.0328,17.779,0;-3.5321,18.2798,0;4.5641,17.6602,0;5.4308,17.1615,0;4.7481,16.9775,0;-.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;
DuplicatesCHEMBL5197103_m2;CHEMBL5222434
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197103_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197103_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197103_m2.sdf