CompChem-Database: details for selected entry

ChEBI183214_s0_p7 (98075)

FormulaC41H76NO7P
MW726.03
InChIKeyPCRXUPNJCXVABN-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds126
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP10.92
logP11.2649
PSA128.74
MR215.635
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-437.34112
PM7_Total_Energy_ev-8494.2602
PM7_Electronic_Energy_ev-115330.24093
PM7_Dipole_Debye7.54173
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.726
PM7_LUMO_Energy_ev0.488
PM7_COSMO_Area_square_ang660.25
PM7_COSMO_Volue_cubic_ang1031.72
PM7_Electron_Affinity_ev-0.488
PM7_Ionization_Energy_ev8.726
PM7_Energy_Gap_ev9.214
PM7_Global_Hardness_ev4.607
PM7_Global_Softness_ev0.21706099413935315
PM7_Chemical_Potential_ev-4.119
PM7_Electronigativity_ev4.119
PM7_Back_Donation_Energy_ev-1.15175
PM7_Electrophilicity_ev1.841345886694161
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,33,36,40H,3-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h42H
InChI_3D1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,33,36,40H,3-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/p+1/b14-12-,19-17-,20-18-,36-33-/t40-/m1/s1
AuxInfo1/1/N:11,10,20,19,28,27,34,21,36,13,31,3,24,1,16,12,6,2,5,4,15,14,23,22,30,29,32,35,25,33,17,26,7,18,37,8,38,39,40,41,9,42,43,44,45,46,47,48,49,50/E:(44,45)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25s30;s26;s28;s29s33;s31s34;;s37;;;s39s40;s37;d9;;;s8s41;s9s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;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;s42;s42;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;2.1603,8.2583,0;3.0263,8.7583,0;-3.9019,11.7583,0;-4.7679,11.2583,0;-6,8.6603,0;2,-5.1962,0;9.9545,4.7583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;1.2942,8.7583,0;3.8923,8.2583,0;-3.0359,11.2583,0;-5.5,7.7942,0;1.5,-4.3301,0;9.0885,5.2583,0;.5,-2.5981,0;-3,3.4641,0;.4282,9.2583,0;4.7583,7.7583,0;-2.1699,10.7583,0;-5,6.9282,0;1,-3.4641,0;8.2224,5.7583,0;-3.5,4.3301,0;-.4378,9.7583,0;5.6244,7.2583,0;-1.3038,10.2583,0;-4.5,6.0622,0;7.3564,6.2583,0;-4,5.1962,0;6.4904,6.7583,0;-9.866,15.0885,0;-9,15.5885,0;-6,10.3923,0;-7,12.1244,0;-6.5,11.2583,0;-10.7321,14.5885,0;-7,8.6603,0;-7.134,14.3564,0;-8.866,13.3564,0;-5.634,11.7583,0;-5.5,9.5263,0;-8.5,14.7224,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;2.1603,7.7583,0;3.0263,9.2583,0;-3.9019,12.2583,0;-4.7679,10.7583,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.7045,4.3253,0;10.2045,5.1913,0;10.3875,4.5083,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;1.5442,9.1913,0;1.0442,8.3253,0;3.6423,7.8253,0;4.1423,8.6913,0;-3.2859,10.8253,0;-2.7859,11.6913,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;9.3385,5.6913,0;8.8385,4.8253,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;.6782,9.6913,0;.1782,8.8253,0;4.5083,7.3253,0;5.0083,8.1913,0;-2.4199,10.3253,0;-1.9199,11.1913,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;8.4724,6.1913,0;7.9724,5.3253,0;-3.067,4.5801,0;-3.933,4.0801,0;-.1878,10.1913,0;-.6878,9.3253,0;5.3744,6.8253,0;5.8744,7.6913,0;-1.5538,9.8253,0;-1.0538,10.6913,0;-4.933,5.8122,0;-4.067,6.3122,0;7.6064,6.6913,0;7.1064,5.8253,0;-3.567,5.4462,0;-4.433,4.9462,0;6.2404,6.3253,0;6.7404,7.1913,0;-10.116,15.5215,0;-9.616,14.6554,0;-8.567,15.8385,0;-9.25,16.0215,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.567,12.3744,0;-7.433,11.8744,0;-6.933,11.0083,0;-10.9821,15.0215,0;-10.4821,14.1554,0;-11.1651,14.3385,0;
DuplicatesChEBI183214_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p7.sdf