CompChem-Database: details for selected entry

ChEBI184179_s0 (98908)

FormulaC48H82NO8P
MW832.15
InChIKeyQVHMQRRJSLXEPV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds140
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.31
logP12.7966
PSA118.17
MR246.472
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-421.27886
PM7_Total_Energy_ev-9728.20943
PM7_Electronic_Energy_ev-145806.43485
PM7_Dipole_Debye20.24887
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.737
PM7_LUMO_Energy_ev-0.738
PM7_COSMO_Area_square_ang697.02
PM7_COSMO_Volue_cubic_ang1188.62
PM7_Electron_Affinity_ev0.738
PM7_Ionization_Energy_ev7.737
PM7_Energy_Gap_ev6.999
PM7_Global_Hardness_ev3.4995
PM7_Global_Softness_ev0.2857551078725532
PM7_Chemical_Potential_ev-4.2375
PM7_Electronigativity_ev4.2375
PM7_Back_Donation_Energy_ev-0.874875
PM7_Electrophilicity_ev2.5655674024860695
OPENEYE_Name[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,33,35,46H,6-13,18-19,24-25,30-32,34,36-45H2,1-5H3
InChI_3D1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,33,35,46H,6-13,18-19,24-25,30-32,34,36-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,35-33-/t46-/m1/s1
AuxInfo1/0/N:18,17,19,20,21,34,33,41,40,37,36,29,28,13,12,9,8,25,24,5,4,6,2,26,22,10,1,14,3,30,23,38,7,42,11,43,27,39,35,31,32,44,45,46,47,48,15,16,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s27s32;s28;s29;s30;s31;s33s36;s34s37;s38;s39s42;;s44;;;s46s47;s19s20s21s44;;d15;d16;;s15s46;s16s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.634,8.1699,0;-5.5,7.6699,0;.5,-2.5981,0;1.5,2.5981,0;-4.634,10.1699,0;-5.5,5.6699,0;0,-3.4641,0;2,3.4641,0;-3.7679,10.6699,0;-6.366,5.1699,0;-6.366,-1.8301,0;-4,-3.4641,0;7,3.4641,0;.5622,8.1699,0;-5.5,-12.3301,0;-6.5,-11.3301,0;-4.5,-11.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-4.634,9.1699,0;-5.5,6.6699,0;-1,-3.4641,0;3,3.4641,0;-2.9019,10.1699,0;-6.366,4.1699,0;-6.366,-.8301,0;-3,-3.4641,0;6,3.4641,0;-.3038,8.6699,0;-2,-3.4641,0;4,3.4641,0;-2.0359,9.6699,0;-6.366,3.1699,0;-6.366,.1699,0;5,3.4641,0;-1.1699,9.1699,0;-6.366,2.1699,0;-6.366,1.1699,0;-5.5,-10.3301,0;-5.5,-9.3301,0;-5.5,-3.3301,0;-5.5,-5.3301,0;-5.5,-4.3301,0;-5.5,-11.3301,0;-4.5,-7.3301,0;-7.2321,-2.3301,0;-4.5,-2.5981,0;-6.5,-7.3301,0;-5.5,-2.3301,0;-4.5,-4.3301,0;-5.5,-8.3301,0;-5.5,-6.3301,0;-5.5,-7.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-4.201,7.9199,0;-5.933,7.9199,0;1,-2.5981,0;1.75,2.1651,0;-5.067,10.4199,0;-5.067,5.4199,0;.25,-3.8971,0;1.75,3.8971,0;-3.7679,11.1699,0;-6.799,5.4199,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;.3122,7.7369,0;.8122,8.6029,0;.9952,7.9199,0;-5,-12.3301,0;-6,-12.3301,0;-5.5,-12.8301,0;-6.5,-11.8301,0;-6.5,-10.8301,0;-7,-11.3301,0;-4.5,-10.8301,0;-4.5,-11.8301,0;-4,-11.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-5.134,9.1699,0;-4.134,9.1699,0;-5,6.6699,0;-6,6.6699,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-3.1519,9.7369,0;-2.6519,10.6029,0;-5.866,4.1699,0;-6.866,4.1699,0;-6.866,-.8301,0;-5.866,-.8301,0;-3,-2.9641,0;-3,-3.9641,0;6,3.9641,0;6,2.9641,0;-.0538,9.1029,0;-.5538,8.2369,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-2.2859,9.2369,0;-1.7859,10.1029,0;-5.866,3.1699,0;-6.866,3.1699,0;-6.866,.1699,0;-5.866,.1699,0;5,3.9641,0;5,2.9641,0;-.9199,9.6029,0;-1.4199,8.7369,0;-5.866,2.1699,0;-6.866,2.1699,0;-6.866,1.1699,0;-5.866,1.1699,0;-5,-10.3301,0;-6,-10.3301,0;-6,-9.3301,0;-5,-9.3301,0;-6,-3.3301,0;-5,-3.3301,0;-5,-5.3301,0;-6,-5.3301,0;-6,-4.3301,0;
DuplicatesChEBI184179_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184179_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184179_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184179_s0.sdf