CompChem-Database: details for selected entry

ChEBI180740_s0_p0 (96522)

FormulaC40H70NO10P
MW755.97
InChIKeyYZOOMSNXEBTBOC-NKLPNJHNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds121
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.89
logP10.534
PSA181.49
MR211.543
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-563.19624
PM7_Total_Energy_ev-9177.36864
PM7_Electronic_Energy_ev-113944.99124
PM7_Dipole_Debye3.49865
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.301
PM7_LUMO_Energy_ev-0.626
PM7_COSMO_Area_square_ang721.09
PM7_COSMO_Volue_cubic_ang1047.92
PM7_Electron_Affinity_ev0.626
PM7_Ionization_Energy_ev9.301
PM7_Energy_Gap_ev8.675
PM7_Global_Hardness_ev4.3375
PM7_Global_Softness_ev0.23054755043227665
PM7_Chemical_Potential_ev-4.9635
PM7_Electronigativity_ev4.9635
PM7_Back_Donation_Energy_ev-1.084375
PM7_Electrophilicity_ev2.8399230259365993
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-hexadecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36-37H,3-4,6,8-10,12,14-16,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36-37H,3-4,6,8-10,12,14-16,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,18-17-,23-21-/t36-,37+/m1/s1
AuxInfo1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,35,2,4,34,16,6,32,8,30,18,28,22,26,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,35,2,4,34,16,6,32,8,30,18,28,22,26,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,46,44,47,45,48,51,50,49,52/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;;;;s11s36;s37s38;s39;d9;d10;d11;;s11;;s9s37;s10s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-4.866,10.1603,0;-1,12.6603,0;-2,-3.4641,0;-4.866,25.1603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-4.866,11.1603,0;-4.866,24.1603,0;-5,5.1962,0;-5.5,6.0622,0;-4.866,12.1603,0;-4.866,23.1603,0;-4.866,13.1603,0;-4.866,22.1603,0;-4.866,14.1603,0;-4.866,21.1603,0;-4.866,15.1603,0;-4.866,20.1603,0;-4.866,16.1603,0;-4.866,19.1603,0;-4.866,17.1603,0;-4.866,18.1603,0;-1,10.6603,0;-5,8.6603,0;-3,8.6603,0;-1,11.6603,0;-4,8.6603,0;0,11.6603,0;-7.5,7.7942,0;-5.7321,9.6603,0;-.134,13.1603,0;0,8.6603,0;-1.866,13.1603,0;-1,7.6603,0;-6,8.6603,0;-4,9.6603,0;-1,9.6603,0;-2,8.6603,0;-1,8.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-5.366,25.1603,0;-4.366,25.1603,0;-4.866,25.6603,0;-.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,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.366,11.1603,0;-4.366,11.1603,0;-4.366,24.1603,0;-5.366,24.1603,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.366,12.1603,0;-4.366,12.1603,0;-4.366,23.1603,0;-5.366,23.1603,0;-5.366,13.1603,0;-4.366,13.1603,0;-4.366,22.1603,0;-5.366,22.1603,0;-5.366,14.1603,0;-4.366,14.1603,0;-4.366,21.1603,0;-5.366,21.1603,0;-5.366,15.1603,0;-4.366,15.1603,0;-4.366,20.1603,0;-5.366,20.1603,0;-5.366,16.1603,0;-4.366,16.1603,0;-4.366,19.1603,0;-5.366,19.1603,0;-5.366,17.1603,0;-4.366,17.1603,0;-4.366,18.1603,0;-5.366,18.1603,0;-.5,10.6603,0;-1.5,10.6603,0;-5,8.1603,0;-5,9.1603,0;-3,9.1603,0;-3,8.1603,0;-1.5,11.6603,0;-4,8.1603,0;.25,12.0933,0;.25,11.2272,0;-1.866,13.6603,0;-.567,7.4103,0;
DuplicatesChEBI180740_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180740_s0_p0.sdf