CompChem-Database: details for selected entry

CHEMBL5197281_m2 (2540144)

FormulaC65H82N4O4P
MW1014.36
InChIKeyBTXZUVYGWBPPGS-ZMUQSGSWNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms156
Number_Heavy_Atoms74
Number_Rings6
Number_Bonds161
Rotat_Bonds36
Unbranched_Chain9
Chiral_Centers0
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14
logP12.8624
PSA129.99
MR311.591
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-55.51123
PM7_Total_Energy_ev-11190.18259
PM7_Electronic_Energy_ev-177649.51598
PM7_Dipole_Debye29.65663
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.482
PM7_LUMO_Energy_ev-3.214
PM7_COSMO_Area_square_ang869.71
PM7_COSMO_Volue_cubic_ang1366.16
PM7_Electron_Affinity_ev3.214
PM7_Ionization_Energy_ev10.482
PM7_Energy_Gap_ev7.268
PM7_Global_Hardness_ev3.634
PM7_Global_Softness_ev0.275178866263071
PM7_Chemical_Potential_ev-6.848
PM7_Electronigativity_ev6.848
PM7_Back_Donation_Energy_ev-0.9085
PM7_Electrophilicity_ev6.4522707760044025
OPENEYE_Name[10-oxo-10-[[2-(4-phenylbutanoylamino)-1,1-bis[(4-phenylbutanoylamino)methyl]ethyl]amino]decyl]-tris(p-tolyl)phosphonium
SMILESc1ccc(cc1)CCCC(=O)NCC(CNC(=O)CCCc2ccccc2)(CNC(=O)CCCc3ccccc3)NC(=O)CCCCCCCCC[P+](c4ccc(cc4)C)(c5ccc(cc5)C)c6ccc(cc6)C
Canonical_SMILESO=C(NC(CNC(=O)CCCc1ccccc1)(CNC(=O)CCCc1ccccc1)CNC(=O)CCCc1ccccc1)CCCCCCCCCP(c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
InChI1/C65H81N4O4P/c1-52-36-42-58(43-37-52)74(59-44-38-53(2)39-45-59,60-46-40-54(3)41-47-60)48-19-8-6-4-5-7-18-32-64(73)69-65(49-66-61(70)33-20-29-55-23-12-9-13-24-55,50-67-62(71)34-21-30-56-25-14-10-15-26-56)51-68-63(72)35-22-31-57-27-16-11-17-28-57/h9-17,23-28,36-47H,4-8,18-22,29-35,48-51H2,1-3H3,(H3-,66,67,68,69,70,71,72,73)/p+1/fC65H82N4O4P/h66-69H/q+1
InChI_3D1S/C65H83N4O4P/c1-52-36-42-58(43-37-52)74(59-44-38-53(2)39-45-59,60-46-40-54(3)41-47-60)48-19-8-6-4-5-7-18-32-64(73)69-65(49-66-61(70)33-20-29-55-23-12-9-13-24-55,50-67-62(71)34-21-30-56-25-14-10-15-26-56)51-68-63(72)35-22-31-57-27-16-11-17-28-57/h9-17,23-28,36-47,74H,4-8,18-22,29-35,48-51H2,1-3H3,(H,66,70)(H,67,71)(H,68,72)(H,69,73)
AuxInfo1/6/N:41,42,43,57,56,58,55,59,1,2,3,4,5,6,7,8,9,54,60,51,52,53,10,11,12,13,14,15,44,45,46,50,47,48,49,16,17,18,19,20,21,22,23,24,25,26,27,64,61,62,63,28,29,30,31,32,33,34,35,36,37,38,39,40,65,66,67,68,69,70,71,72,73,74/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)(33,34,35)(36,37,38,39,40,41)(42,43,44,45,46,47)(49,50,51)(52,53,54)(55,56,57)(58,59,60)(61,62,63)(66,67,68)(70,71,72)/F:m/E:m/CRV:70-1,74+1/rA:156nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;;;;;d16;s17;d18;s19;d20;s21;s16d17;s18d19;s20d21;d10s11;d12s13;d14s15;s22d23;s24d25;s26d27;;;;;s28;s29;s30;s31;s32;s33;s37;s38;s39;s40;s44s47;s45s48;s46s49;s50;s54;s55;s56;s57;s58;s59;;;;s60;s61s62s63;s37s61;s38s62;s39s63;s40s65;d37;d38;d39;d40;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;-.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;2.5995,23.2733,0;.8645,23.2733,0;4.9949,19.1429,0;4.9949,20.8779,0;-1.5309,20.8779,0;-1.5309,19.1429,0;2.5995,22.2681,0;.8645,22.2681,0;3.9897,19.1429,0;3.9897,20.8779,0;-.5257,20.8779,0;-.5257,19.1429,0;1.732,23.7708,0;5.4924,20.0104,0;-2.0284,20.0104,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,21.7604,0;3.482,20.0104,0;-.018,20.0104,0;0,6.0104,0;3.366,7.6444,0;-1.634,9.3764,0;1.732,10.0104,0;1.732,24.7708,0;6.4924,20.0104,0;-3.0284,20.0104,0;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;.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;-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;3.0322,23.5239,0;.4319,23.5239,0;5.2456,18.7103,0;5.2456,21.3106,0;-1.7815,21.3106,0;-1.7815,18.7103,0;3.0333,22.0194,0;.4308,22.0194,0;3.741,18.7092,0;3.741,21.3116,0;-.2769,21.3116,0;-.2769,18.7092,0;1.232,24.7708,0;2.232,24.7708,0;1.732,25.2708,0;6.4924,20.5104,0;6.4924,19.5104,0;6.9924,20.0104,0;-3.0284,19.5104,0;-3.0284,20.5104,0;-3.5284,20.0104,0;.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;1.232,12.0104,0;2.232,12.0104,0;1.232,13.0104,0;2.232,13.0104,0;1.232,14.0104,0;2.232,14.0104,0;1.232,15.0104,0;2.232,15.0104,0;1.232,16.0104,0;2.232,16.0104,0;2.232,17.0104,0;1.232,17.0104,0;1.232,18.0104,0;2.232,18.0104,0;.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;1.232,19.0104,0;2.232,19.0104,0;1.299,6.2604,0;3.116,8.9434,0;-1.384,8.0774,0;.433,9.7604,0;
DuplicatesCHEMBL5197281_m2;CHEMBL5222376
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197281_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197281_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197281_m2.sdf