CompChem-Database: details for selected entry

ChEBI183182_s0 (98038)

FormulaC48H84NO6P
MW802.17
InChIKeyAGNLISHIUKMJPX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds140
Rotat_Bonds33
Unbranched_Chain4
Chiral_Centers1
ONatoms7
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP6.94
logP13.5194
PSA84.03
MR245.598
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-319.63613
PM7_Total_Energy_ev-9163.99247
PM7_Electronic_Energy_ev-126246.67425
PM7_Dipole_Debye16.98802
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.877
PM7_LUMO_Energy_ev-0.453
PM7_COSMO_Area_square_ang787.86
PM7_COSMO_Volue_cubic_ang1210.53
PM7_Electron_Affinity_ev0.453
PM7_Ionization_Energy_ev7.877
PM7_Energy_Gap_ev7.424
PM7_Global_Hardness_ev3.712
PM7_Global_Softness_ev0.26939655172413796
PM7_Chemical_Potential_ev-4.165
PM7_Electronigativity_ev4.165
PM7_Back_Donation_Energy_ev-0.928
PM7_Electrophilicity_ev2.3366412984913794
OPENEYE_Name[(2~{R})-2,3-bis[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Canonical_SMILESC/C(=CCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI1/C48H84NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h20-21,24-25,28-29,32-33,48H,14-19,22-23,26-27,30-31,34-39H2,1-13H3
InChI_3D1S/C48H84NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h20-21,24-25,28-29,32-33,48H,14-19,22-23,26-27,30-31,34-39H2,1-13H3/p+1/b42-24+,43-25+,44-28+,45-29+,46-32+,47-33+/t48-/m1/s1
AuxInfo1/0/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,1,2,38,39,3,4,40,41,5,6,42,43,7,8,44,36,37,45,46,47,9,10,11,12,13,14,15,16,48,49,50,51,52,53,54,55,56/E:(1,2)(3,4)(11,12,13)(50,51)/CRV:49+1,50-1/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;d2;w3;w4;w5;w6;w7;w8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;;;;s1;s2;s3;s4;s5;s6;s7;s8;s11s30;s12s31;s13s32;s14s33;s15s34;s16s35;;s44;;;s46s47;s27s28s29s44;;;s36s46;s37s48;s45;s47;s50d51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;/rC:;3.8923,12.9904,0;-1,3.4641,0;.4282,11.9904,0;-3.5,6.0622,0;-.4378,15.4904,0;-4.5,9.5263,0;-3.9019,14.4904,0;-.5,-.866,0;3.8923,13.9904,0;-1.5,2.5981,0;1.2942,11.4904,0;-2.5,6.0622,0;.4282,14.9904,0;-5,8.6603,0;-3.0359,13.9904,0;0,-1.7321,0;-1.5,-.866,0;3.0263,14.4904,0;4.7583,14.4904,0;-2.5,2.5981,0;1.2942,10.4904,0;-2,6.9282,0;1.2942,15.4904,0;-6,8.6603,0;-3.0359,12.9904,0;-13.4282,8.9904,0;-12.0622,8.6244,0;-13.0622,10.3564,0;-.5,.866,0;3.0263,12.4904,0;-1.5,4.3301,0;.4282,12.9904,0;-4,6.9282,0;-1.3038,14.9904,0;-5,10.3923,0;-4.7679,13.9904,0;-1,1.7321,0;2.1603,11.9904,0;-2,5.1962,0;.4282,13.9904,0;-4.5,7.7942,0;-2.1699,14.4904,0;-11.6962,9.9904,0;-10.8301,10.4904,0;-6,12.1244,0;-7.366,12.4904,0;-6.5,12.9904,0;-12.5622,9.4904,0;-8.5981,10.6244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-5.634,13.4904,0;-9.9641,10.9904,0;-8.232,11.9904,0;-9.0981,11.4904,0;.5,0,0;4.3253,12.7404,0;-.5,3.4641,0;-.0048,11.7404,0;-3.75,5.6292,0;-.4378,15.9904,0;-4,9.5263,0;-3.9019,14.9904,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.7763,14.0574,0;3.2763,14.9234,0;2.5933,14.7404,0;4.5083,14.9234,0;5.0083,14.0574,0;5.1913,14.7404,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;.7942,10.4904,0;1.7942,10.4904,0;1.2942,9.9904,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;1.0442,15.9234,0;1.5442,15.0574,0;1.7272,15.7404,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-3.5359,12.9904,0;-2.5359,12.9904,0;-3.0359,12.4904,0;-13.6782,9.4234,0;-13.1782,8.5574,0;-13.8612,8.7404,0;-12.4952,8.3744,0;-11.6292,8.8744,0;-11.8122,8.1913,0;-12.6292,10.6064,0;-13.4952,10.1064,0;-13.3122,10.7894,0;-.067,1.116,0;-.933,.616,0;3.2763,12.0574,0;2.7763,12.9234,0;-1.933,4.0801,0;-1.067,4.5801,0;-.0718,12.9904,0;.9282,12.9904,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.5538,15.4234,0;-1.0538,14.5574,0;-5.433,10.1423,0;-4.567,10.6423,0;-4.5179,13.5574,0;-5.0179,14.4234,0;-1.433,1.4821,0;-.567,1.9821,0;1.9103,12.4234,0;2.4103,11.5574,0;-1.567,5.4462,0;-2.433,4.9462,0;.9282,13.9904,0;-.0718,13.9904,0;-4.933,7.5442,0;-4.067,8.0442,0;-1.9199,14.0574,0;-2.4199,14.9234,0;-11.9462,10.4234,0;-11.4462,9.5574,0;-11.0801,10.9234,0;-10.5801,10.0574,0;-5.567,12.3744,0;-6.433,11.8744,0;-7.116,12.0574,0;-7.616,12.9234,0;-6.75,13.4234,0;
DuplicatesChEBI183182_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183182_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183182_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183182_s0.sdf