CompChem-Database: details for selected entry

ChEBI188162_s0 (102517)

FormulaC43H82NO8P
MW772.1
InChIKeyMJWAVUYQCBFFHQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds135
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.52
logP11.9661
PSA118.17
MR224.807
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-495.12511
PM7_Total_Energy_ev-9116.98055
PM7_Electronic_Energy_ev-111616.31932
PM7_Dipole_Debye15.8184
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.231
PM7_LUMO_Energy_ev-0.718
PM7_COSMO_Area_square_ang839.8
PM7_COSMO_Volue_cubic_ang1107.08
PM7_Electron_Affinity_ev0.718
PM7_Ionization_Energy_ev8.231
PM7_Energy_Gap_ev7.513
PM7_Global_Hardness_ev3.7565
PM7_Global_Softness_ev0.2662052442433116
PM7_Chemical_Potential_ev-4.4745
PM7_Electronigativity_ev4.4745
PM7_Back_Donation_Energy_ev-0.939125
PM7_Electrophilicity_ev2.6648675961666446
OPENEYE_Name[(2~{R})-2-heptadecanoyloxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3
InChI_3D1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3/p+1/b16-14-,22-20-/t41-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,31,3,33,1,35,12,37,2,38,4,36,14,20,34,25,32,29,30,26,27,21,22,15,16,39,40,41,42,43,5,6,44,46,47,45,48,49,51,52,50,53/E:(3,4,5)(47,48)/CRV:44+1,47-1/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25s26;s27;s28;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s9s10s11s39;;d5;d6;;s5s41;s6s43;s40;s42;s45d48s51s52;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,-5.1962,0;-8.866,-5.4282,0;2,-5.1962,0;-22.7224,2.5718,0;-12,-13.8564,0;-12.366,-12.4904,0;-10.634,-13.4904,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;-9.7321,-4.9282,0;1.5,-4.3301,0;-21.8564,2.0718,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;-10.5981,-4.4282,0;1,-3.4641,0;-20.9904,1.5718,0;-3.5,-.866,0;-4.5,-2.5981,0;-11.4641,-3.9282,0;-20.1244,1.0718,0;-4,-1.7321,0;-12.3301,-3.4282,0;-19.2583,.5718,0;-13.1962,-2.9282,0;-18.3923,.0718,0;-14.0622,-2.4282,0;-17.5263,-.4282,0;-14.9282,-1.9282,0;-16.6603,-.9282,0;-15.7942,-1.4282,0;-11,-12.1244,0;-10.5,-11.2583,0;-7.5,-6.0622,0;-8.5,-7.7942,0;-8,-6.9282,0;-11.5,-12.9904,0;-10.366,-9.0263,0;-5.5,-6.0622,0;-8,-4.9282,0;-8.634,-10.0263,0;-7,-5.1962,0;-8.866,-6.4282,0;-10,-10.3923,0;-9,-8.6603,0;-9.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-22.9724,2.1388,0;-22.4724,3.0048,0;-23.1554,2.8218,0;-11.567,-14.1064,0;-12.433,-13.6064,0;-12.25,-14.2894,0;-12.616,-12.9234,0;-12.116,-12.0574,0;-12.799,-12.2404,0;-10.384,-13.0574,0;-10.884,-13.9234,0;-10.201,-13.7404,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-9.4821,-4.4952,0;-9.9821,-5.3612,0;1.933,-4.0801,0;1.067,-4.5801,0;-21.6064,2.5048,0;-22.1064,1.6388,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-10.3481,-3.9952,0;-10.8481,-4.8612,0;1.433,-3.2141,0;.567,-3.7141,0;-20.7404,2.0048,0;-21.2404,1.1388,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-11.2141,-3.4952,0;-11.7141,-4.3612,0;-19.8744,1.5048,0;-20.3744,.6388,0;-3.567,-1.9821,0;-4.433,-1.482,0;-12.0801,-2.9952,0;-12.5801,-3.8612,0;-19.0083,1.0048,0;-19.5083,.1388,0;-12.9462,-2.4952,0;-13.4462,-3.3612,0;-18.1423,.5048,0;-18.6423,-.3612,0;-13.8122,-1.9952,0;-14.3122,-2.8612,0;-17.2763,.0048,0;-17.7763,-.8612,0;-14.6782,-1.4952,0;-15.1782,-2.3612,0;-16.4103,-.4952,0;-16.9103,-1.3612,0;-15.5442,-.9952,0;-16.0442,-1.8612,0;-10.567,-12.3744,0;-11.433,-11.8744,0;-10.933,-11.0083,0;-10.067,-11.5083,0;-7.067,-6.3122,0;-7.933,-5.8122,0;-8.933,-7.5442,0;-8.067,-8.0442,0;-7.567,-7.1782,0;
DuplicatesChEBI188162_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188162_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188162_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188162_s0.sdf