CompChem-Database: details for selected entry

ChEBI192344_s0_p0 (105985)

FormulaC41H78NO7P
MW728.04
InChIKeyCFANDHZPOSNKNO-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain20
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.23
logP12.906
PSA127.12
MR214.852
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-468.78363
PM7_Total_Energy_ev-8522.46071
PM7_Electronic_Energy_ev-111039.50541
PM7_Dipole_Debye2.21005
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.255
PM7_LUMO_Energy_ev-0.313
PM7_COSMO_Area_square_ang700.82
PM7_COSMO_Volue_cubic_ang1062.64
PM7_Electron_Affinity_ev0.313
PM7_Ionization_Energy_ev9.255
PM7_Energy_Gap_ev8.942
PM7_Global_Hardness_ev4.471
PM7_Global_Softness_ev0.22366360993066428
PM7_Chemical_Potential_ev-4.784
PM7_Electronigativity_ev4.784
PM7_Back_Donation_Energy_ev-1.11775
PM7_Electrophilicity_ev2.5594560501006485
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]ethyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCCCCC)CCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)O
InChI1/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33,36,40H,3-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33,36,40H,3-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17-,20-18-,36-33-/t40-/m1/s1
AuxInfo1/1/N:8,9,16,17,24,25,32,33,35,36,28,29,20,21,12,13,2,4,1,3,10,11,18,19,26,27,30,34,22,31,14,23,5,15,37,6,38,39,40,41,7,42,43,44,45,46,48,49,47,50/E:(44,45)/F:8,9,16,17,24,25,32,33,35,36,28,29,20,21,12,13,2,4,1,3,10,11,18,19,26,27,30,34,22,31,14,23,5,15,37,6,38,39,40,41,7,42,43,45,44,46,48,49,47,50/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s3;s2;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s27s31;s28s32;s29s33;;s37;;;s39s40;s37;d7;;;s6s39;s7s41;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s45;/rC:;-.5,-.866,0;-6.134,16.4282,0;-7,16.9282,0;-3.5,6.0622,0;-4.5,6.0622,0;-6.134,8.4282,0;-8.5,-.866,0;-7,24.9282,0;-.5,.866,0;-6.134,15.4282,0;-1.5,-.866,0;-7,17.9282,0;-3,5.1962,0;-6.134,9.4282,0;-7.5,-.866,0;-7,23.9282,0;-1,1.7321,0;-6.134,14.4282,0;-2.5,-.866,0;-7,18.9282,0;-2.5,4.3301,0;-6.134,10.4282,0;-6.5,-.866,0;-7,22.9282,0;-1.5,2.5981,0;-6.134,13.4282,0;-3.5,-.866,0;-7,19.9282,0;-2,3.4641,0;-6.134,11.4282,0;-5.5,-.866,0;-7,21.9282,0;-6.134,12.4282,0;-4.5,-.866,0;-7,20.9282,0;-10,9.9282,0;-10,8.9282,0;-6,6.9282,0;-8,6.9282,0;-7,6.9282,0;-10,10.9282,0;-5.2679,7.9282,0;-11,6.9282,0;-10,5.9282,0;-5,6.9282,0;-7,7.9282,0;-10,7.9282,0;-9,6.9282,0;-10,6.9282,0;.5,0,0;-.25,-1.299,0;-5.701,16.6782,0;-7.433,16.6782,0;-3.25,6.4952,0;-4.75,5.6292,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-6.5,24.9282,0;-7.5,24.9282,0;-7,25.4282,0;-.067,1.116,0;-.933,.616,0;-6.634,15.4282,0;-5.634,15.4282,0;-1.5,-.366,0;-1.5,-1.366,0;-6.5,17.9282,0;-7.5,17.9282,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.634,9.4282,0;-6.634,9.4282,0;-7.5,-.366,0;-7.5,-1.366,0;-7.5,23.9282,0;-6.5,23.9282,0;-.567,1.9821,0;-1.433,1.4821,0;-6.634,14.4282,0;-5.634,14.4282,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,18.9282,0;-7.5,18.9282,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.634,10.4282,0;-6.634,10.4282,0;-6.5,-.366,0;-6.5,-1.366,0;-7.5,22.9282,0;-6.5,22.9282,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.634,13.4282,0;-5.634,13.4282,0;-3.5,-1.366,0;-3.5,-.366,0;-6.5,19.9282,0;-7.5,19.9282,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.634,11.4282,0;-6.634,11.4282,0;-5.5,-.366,0;-5.5,-1.366,0;-7.5,21.9282,0;-6.5,21.9282,0;-6.634,12.4282,0;-5.634,12.4282,0;-4.5,-1.366,0;-4.5,-.366,0;-6.5,20.9282,0;-7.5,20.9282,0;-9.5,9.9282,0;-10.5,9.9282,0;-10.5,8.9282,0;-9.5,8.9282,0;-6,6.4282,0;-6,7.4282,0;-8,7.4282,0;-8,6.4282,0;-7,6.4282,0;-9.567,11.1782,0;-10.433,11.1782,0;-10.433,5.6782,0;
DuplicatesChEBI192344_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192344_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192344_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192344_s0_p0.sdf