CompChem-Database: details for selected entry

ChEBI192198_s0_p0 (105848)

FormulaC50H88NO10P
MW894.22
InChIKeyPZTAFSJLEGORGQ-CRAOSHPYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds149
Rotat_Bonds49
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.17
logP14.211
PSA181.49
MR259.139
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-596.87762
PM7_Total_Energy_ev-10649.04196
PM7_Electronic_Energy_ev-157176.58073
PM7_Dipole_Debye3.34101
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.665
PM7_LUMO_Energy_ev-0.739
PM7_COSMO_Area_square_ang799.16
PM7_COSMO_Volue_cubic_ang1253.03
PM7_Electron_Affinity_ev0.739
PM7_Ionization_Energy_ev9.665
PM7_Energy_Gap_ev8.926
PM7_Global_Hardness_ev4.463
PM7_Global_Softness_ev0.22406453058480844
PM7_Chemical_Potential_ev-5.202
PM7_Electronigativity_ev5.202
PM7_Back_Donation_Energy_ev-1.11575
PM7_Electrophilicity_ev3.031683172753753
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetracosanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C50H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,33,35,46-47H,3-5,7,9-11,13,15-17,19,21-26,28,30-32,34,36-45,51H2,1-2H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D1S/C50H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,33,35,46-47H,3-5,7,9-11,13,15-17,19,21-26,28,30-32,34,36-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,14-12-,20-18-,29-27-,35-33-/t46-,47+/m1/s1
AuxInfo1/1/N:15,14,24,20,27,9,29,7,31,18,33,5,35,3,37,16,39,1,41,2,43,45,44,42,17,40,4,38,6,36,19,34,8,32,10,30,21,28,25,26,22,23,47,48,46,50,49,11,12,13,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:15,14,24,20,27,9,29,7,31,18,33,5,35,3,37,16,39,1,41,2,43,45,44,42,17,40,4,38,6,36,19,34,8,32,10,30,21,28,25,26,22,23,47,48,46,50,49,11,12,13,51,52,53,56,54,57,55,58,61,60,59,62/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s15;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;;s13s46;s47s48;s49;d11;d12;d13;;s13;;s11s47;s12s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s51;s56;s57;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-11.134,22.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-11.134,.7679,0;-11.134,21.7679,0;-7.5,-2.5981,0;-11.134,1.7679,0;-11.134,20.7679,0;-11.134,2.7679,0;-11.134,19.7679,0;-11.134,3.7679,0;-11.134,18.7679,0;-11.134,4.7679,0;-11.134,17.7679,0;-11.134,5.7679,0;-11.134,16.7679,0;-11.134,6.7679,0;-11.134,15.7679,0;-11.134,7.7679,0;-11.134,14.7679,0;-11.134,8.7679,0;-11.134,13.7679,0;-11.134,9.7679,0;-11.134,12.7679,0;-11.134,10.7679,0;-11.134,11.7679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-13.5,2.134,0;-16,-1.7321,0;-13.5,.4019,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,22.7679,0;-11.634,22.7679,0;-11.134,23.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-11.634,21.7679,0;-10.634,21.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,1.7679,0;-11.634,1.7679,0;-11.634,20.7679,0;-10.634,20.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-11.634,19.7679,0;-10.634,19.7679,0;-10.634,3.7679,0;-11.634,3.7679,0;-11.634,18.7679,0;-10.634,18.7679,0;-10.634,4.7679,0;-11.634,4.7679,0;-11.634,17.7679,0;-10.634,17.7679,0;-10.634,5.7679,0;-11.634,5.7679,0;-11.634,16.7679,0;-10.634,16.7679,0;-10.634,6.7679,0;-11.634,6.7679,0;-11.634,15.7679,0;-10.634,15.7679,0;-10.634,7.7679,0;-11.634,7.7679,0;-11.634,14.7679,0;-10.634,14.7679,0;-10.634,8.7679,0;-11.634,8.7679,0;-11.634,13.7679,0;-10.634,13.7679,0;-10.634,9.7679,0;-11.634,9.7679,0;-11.634,12.7679,0;-10.634,12.7679,0;-10.634,10.7679,0;-11.634,10.7679,0;-11.634,11.7679,0;-10.634,11.7679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15.5,1.2679,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-13,.4019,0;-15.433,-2.9821,0;
DuplicatesChEBI192198_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192198_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192198_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192198_s0_p0.sdf