CompChem-Database: details for selected entry

ChEBI192340_s0 (105979)

FormulaC41H80NO7P
MW730.06
InChIKeyWUSDPFVBZAKNBL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds130
Rotat_Bonds40
Unbranched_Chain20
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.19
logP12.0069
PSA101.1
MR214.993
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-451.82487
PM7_Total_Energy_ev-8548.21709
PM7_Electronic_Energy_ev-118091.23237
PM7_Dipole_Debye17.31573
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.954
PM7_LUMO_Energy_ev-0.635
PM7_COSMO_Area_square_ang664.02
PM7_COSMO_Volue_cubic_ang1068.8
PM7_Electron_Affinity_ev0.635
PM7_Ionization_Energy_ev7.954
PM7_Energy_Gap_ev7.319
PM7_Global_Hardness_ev3.6595
PM7_Global_Softness_ev0.27326137450471377
PM7_Chemical_Potential_ev-4.2945
PM7_Electronigativity_ev4.2945
PM7_Back_Donation_Energy_ev-0.914875
PM7_Electrophilicity_ev2.5198429088673318
OPENEYE_Name[(2~{S})-3-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-2-pentadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC)CCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)CO/C=CCCCCCC/C=CCCCCCCCC
InChI1/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3
InChI_3D1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3/p+1/b21-20-,36-33-/t40-/m0/s1
AuxInfo1/0/N:6,7,8,9,10,15,16,21,22,27,28,29,31,24,33,18,35,12,36,2,1,11,17,34,23,32,25,30,19,26,13,20,3,14,37,4,38,39,40,41,5,42,44,43,45,46,48,49,47,50/E:(3,4,5)(44,45)/CRV:42+1,44-1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24s27;s26;s28;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s8s9s10s37;;d5;;s4s39;s5s41;s38;s40;s43d45s48s49;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-.5,-.866,0;-3.5,6.0622,0;-4.5,6.0622,0;-6.134,8.4282,0;-8.5,-.866,0;-6.134,22.4282,0;-15,6.9282,0;-14,5.9282,0;-14,7.9282,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-6.134,9.4282,0;-7.5,-.866,0;-6.134,21.4282,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-6.134,10.4282,0;-6.5,-.866,0;-6.134,20.4282,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-6.134,11.4282,0;-5.5,-.866,0;-6.134,19.4282,0;-4.5,-.866,0;-6.134,12.4282,0;-6.134,18.4282,0;-6.134,13.4282,0;-6.134,17.4282,0;-6.134,14.4282,0;-6.134,16.4282,0;-6.134,15.4282,0;-13,6.9282,0;-12,6.9282,0;-6,6.9282,0;-8,6.9282,0;-7,6.9282,0;-14,6.9282,0;-10,7.9282,0;-5.2679,7.9282,0;-10,5.9282,0;-5,6.9282,0;-7,7.9282,0;-11,6.9282,0;-9,6.9282,0;-10,6.9282,0;.5,0,0;-.25,-1.299,0;-3.25,6.4952,0;-4.75,5.6292,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-5.634,22.4282,0;-6.634,22.4282,0;-6.134,22.9282,0;-15,7.4282,0;-15,6.4282,0;-15.5,6.9282,0;-14.5,5.9282,0;-13.5,5.9282,0;-14,5.4282,0;-13.5,7.9282,0;-14.5,7.9282,0;-14,8.4282,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-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;-6.634,21.4282,0;-5.634,21.4282,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-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;-6.634,20.4282,0;-5.634,20.4282,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-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;-6.634,19.4282,0;-5.634,19.4282,0;-4.5,-1.366,0;-4.5,-.366,0;-5.634,12.4282,0;-6.634,12.4282,0;-6.634,18.4282,0;-5.634,18.4282,0;-5.634,13.4282,0;-6.634,13.4282,0;-6.634,17.4282,0;-5.634,17.4282,0;-5.634,14.4282,0;-6.634,14.4282,0;-6.634,16.4282,0;-5.634,16.4282,0;-5.634,15.4282,0;-6.634,15.4282,0;-13,7.4282,0;-13,6.4282,0;-12,6.4282,0;-12,7.4282,0;-6,6.4282,0;-6,7.4282,0;-8,7.4282,0;-8,6.4282,0;-7,6.4282,0;
DuplicatesChEBI192340_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192340_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192340_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192340_s0.sdf