CompChem-Database: details for selected entry

ChEBI179040_s0 (95093)

FormulaC42H80NO8P
MW758.07
InChIKeyPORJVBHZWRAVRO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.62
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-497.43252
PM7_Total_Energy_ev-8967.02834
PM7_Electronic_Energy_ev-119631.8755
PM7_Dipole_Debye18.11748
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.067
PM7_LUMO_Energy_ev-0.849
PM7_COSMO_Area_square_ang744.14
PM7_COSMO_Volue_cubic_ang1106.78
PM7_Electron_Affinity_ev0.849
PM7_Ionization_Energy_ev8.067
PM7_Energy_Gap_ev7.218
PM7_Global_Hardness_ev3.609
PM7_Global_Softness_ev0.2770850651149903
PM7_Chemical_Potential_ev-4.458
PM7_Electronigativity_ev4.458
PM7_Back_Donation_Energy_ev-0.90225
PM7_Electrophilicity_ev2.753361596009975
OPENEYE_Name[(2~{R})-3-[(~{Z})-nonadec-9-enoyl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-19-17-15-13-11-9-7-2/h15,17,21-22,40H,6-14,16,18-20,23-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-19-17-15-13-11-9-7-2/h15,17,21-22,40H,6-14,16,18-20,23-39H2,1-5H3/p+1/b17-15-,22-21-/t40-/m1/s1
AuxInfo1/0/N:8,7,9,10,11,19,18,27,26,33,20,37,12,36,1,30,2,23,13,15,4,3,14,22,21,28,29,34,35,31,32,24,25,16,17,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s13;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28s31;s29s32;s30;s33s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;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;/rC:;-.5,-.866,0;-10.866,8.768,0;-10,9.268,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10,18.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10.866,7.768,0;-10,10.268,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10,17.268,0;-1,1.7321,0;-10.866,6.768,0;-2.5,-.866,0;-10,11.268,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10,16.268,0;-10.866,5.768,0;-3.5,-.866,0;-10,12.268,0;-10.866,3.768,0;-5.5,-.866,0;-10,15.268,0;-10.866,4.768,0;-4.5,-.866,0;-10,13.268,0;-10,14.268,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-11.732,.268,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-11.299,9.018,0;-9.567,9.018,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,18.268,0;-9.5,18.268,0;-10,18.768,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-10.366,7.768,0;-11.366,7.768,0;-10.5,10.268,0;-9.5,10.268,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-9.5,17.268,0;-10.5,17.268,0;-1.433,1.4821,0;-.567,1.9821,0;-10.366,6.768,0;-11.366,6.768,0;-2.5,-1.366,0;-2.5,-.366,0;-10.5,11.268,0;-9.5,11.268,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-9.5,16.268,0;-10.5,16.268,0;-10.366,5.768,0;-11.366,5.768,0;-3.5,-1.366,0;-3.5,-.366,0;-10.5,12.268,0;-9.5,12.268,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,15.268,0;-10.5,15.268,0;-10.366,4.768,0;-11.366,4.768,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5,13.268,0;-9.5,13.268,0;-9.5,14.268,0;-10.5,14.268,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;
DuplicatesChEBI179040_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179040_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179040_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179040_s0.sdf