CompChem-Database: details for selected entry

ChEBI178296_s0_p7 (94429)

FormulaC36H70NO8P
MW675.92
InChIKeyIBNVPQNXFDTSKS-YLHGWYNBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms117
Number_Heavy_Atoms46
Number_Rings0
Number_Bonds116
Rotat_Bonds38
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.16
logP9.1654
PSA145.81
MR193.222
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-512.29346
PM7_Total_Energy_ev-8095.98748
PM7_Electronic_Energy_ev-98067.81699
PM7_Dipole_Debye10.13434
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.881
PM7_LUMO_Energy_ev0.449
PM7_COSMO_Area_square_ang689.17
PM7_COSMO_Volue_cubic_ang924.02
PM7_Electron_Affinity_ev-0.449
PM7_Ionization_Energy_ev8.881
PM7_Energy_Gap_ev9.33
PM7_Global_Hardness_ev4.665
PM7_Global_Softness_ev0.21436227224008575
PM7_Chemical_Potential_ev-4.216
PM7_Electronigativity_ev4.216
PM7_Back_Donation_Energy_ev-1.16625
PM7_Electrophilicity_ev1.9051078242229367
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-dodecanoyloxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h37H
InChI_3D1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/p+1/b17-16-/t34-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s37;s37;s37;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;4,-8.6603,0;5.7583,15.2942,0;-.5,.866,0;0,-1.7321,0;-2.9019,10.2942,0;-3.5,6.0622,0;3.5,-7.7942,0;4.8923,14.7942,0;-1,1.7321,0;.5,-2.5981,0;-2.0359,10.7942,0;-3,5.1962,0;3,-6.9282,0;4.0263,14.2942,0;-1.5,2.5981,0;1,-3.4641,0;-1.1699,11.2942,0;-2.5,4.3301,0;2.5,-6.0622,0;3.1603,13.7942,0;-2,3.4641,0;1.5,-4.3301,0;-.3038,11.7942,0;2,-5.1962,0;2.2942,13.2942,0;.5622,12.2942,0;1.4282,12.7942,0;-10.6962,4.7942,0;-9.8301,5.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-11.5622,4.2942,0;-4.634,10.2942,0;-3.5,7.7942,0;-7.5981,5.4282,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-8.9641,5.7942,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;5.5083,15.7272,0;6.0083,14.8612,0;6.1913,15.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;5.1423,14.3612,0;4.6423,15.2272,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;4.2763,13.8612,0;3.7763,14.7272,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;3.4103,13.3612,0;2.9103,14.2272,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-.5538,12.2272,0;-.0538,11.3612,0;1.567,-5.4462,0;2.433,-4.9462,0;2.5442,12.8612,0;2.0442,13.7272,0;.3122,12.7272,0;.8122,11.8612,0;1.6782,12.3612,0;1.1782,13.2272,0;-10.9462,5.2272,0;-10.4462,4.3612,0;-10.0801,5.7272,0;-9.5801,4.8612,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-11.8122,4.7272,0;-11.3122,3.8612,0;-11.9952,4.0442,0;
DuplicatesChEBI178296_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p7.sdf