CompChem-Database: details for selected entry

ChEBI187727_s0_p0 (102129)

FormulaC50H94NO10P
MW900.27
InChIKeyNSQLUVJLFRVMJK-CRAOSHPYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds155
Rotat_Bonds52
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.73
logP14.883
PSA181.49
MR260.561
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-672.16897
PM7_Total_Energy_ev-10732.34799
PM7_Electronic_Energy_ev-162584.22842
PM7_Dipole_Debye3.62198
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.582
PM7_LUMO_Energy_ev-0.693
PM7_COSMO_Area_square_ang789.57
PM7_COSMO_Volue_cubic_ang1321.64
PM7_Electron_Affinity_ev0.693
PM7_Ionization_Energy_ev9.582
PM7_Energy_Gap_ev8.889
PM7_Global_Hardness_ev4.4445
PM7_Global_Softness_ev0.22499718753515582
PM7_Chemical_Potential_ev-5.1375
PM7_Electronigativity_ev5.1375
PM7_Back_Donation_Energy_ev-1.111125
PM7_Electrophilicity_ev2.9692773371582857
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2,3-bis[[(~{Z})-docos-11-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,46-47H,3-20,25-45,51H2,1-2H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,46-47H,3-20,25-45,51H2,1-2H3,(H,54,55)(H,56,57)/b23-21-,24-22-/t46-,47+/m1/s1
AuxInfo1/1/N:8,9,16,17,24,25,32,33,40,41,44,45,36,37,28,29,20,21,12,13,3,4,1,2,10,11,18,19,26,27,34,35,42,43,38,39,30,31,22,23,14,15,47,48,46,50,49,5,6,7,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:8,9,16,17,24,25,32,33,40,41,44,45,36,37,28,29,20,21,12,13,3,4,1,2,10,11,18,19,26,27,34,35,42,43,38,39,30,31,22,23,14,15,47,48,46,50,49,5,6,7,51,52,53,56,54,57,55,58,61,60,59,62/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s38;s35s39;s36s40;s37s41;;;;s7s46;s47s48;s49;d5;d6;d7;;s7;;s5s47;s6s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s51;s56;s57;/rC:;4.8923,16.2583,0;-.5,-.866,0;4.8923,17.2583,0;-5,8.6603,0;-3.768,11.2583,0;-4.9019,16.2224,0;4.5,-9.5263,0;10.2583,9.9641,0;-.5,.866,0;4.0263,15.7583,0;0,-1.7321,0;5.7583,17.7583,0;-4.5,7.7942,0;-2.9019,11.7583,0;4,-8.6603,0;9.7583,10.8301,0;-1,1.7321,0;3.1603,15.2583,0;.5,-2.5981,0;6.2583,16.8923,0;-4,6.9282,0;-2.0359,12.2583,0;3.5,-7.7942,0;9.2583,11.6961,0;-1.5,2.5981,0;2.2942,14.7583,0;1,-3.4641,0;6.7583,16.0263,0;-3.5,6.0622,0;-1.1699,12.7583,0;3,-6.9282,0;8.7583,12.5622,0;-2,3.4641,0;1.4282,14.2583,0;1.5,-4.3301,0;7.2583,15.1602,0;-3,5.1962,0;-.3038,13.2583,0;2.5,-6.0622,0;8.2583,13.4282,0;-2.5,4.3301,0;.5622,13.7583,0;2,-5.1962,0;7.7583,14.2942,0;-5.268,14.8564,0;-5,10.3923,0;-6,12.1244,0;-4.4019,15.3564,0;-5.5,11.2583,0;-3.5359,15.8564,0;-6,8.6603,0;-3.768,10.2583,0;-4.4019,17.0885,0;-7.5,14.7224,0;-5.9019,16.2224,0;-7.866,13.3564,0;-4.5,9.5263,0;-4.634,11.7583,0;-6.134,14.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;5.3253,16.0083,0;-1,-.866,0;4.4593,17.5083,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;9.8253,9.7141,0;10.6913,10.2141,0;10.5083,9.5311,0;-.067,1.116,0;-.933,.616,0;3.7763,16.1913,0;4.2763,15.3253,0;.433,-1.4821,0;-.433,-1.9821,0;6.1913,18.0083,0;5.5083,18.1913,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.6519,11.3253,0;-3.1519,12.1913,0;3.567,-8.9103,0;4.433,-8.4103,0;10.1913,11.0801,0;9.3253,10.5801,0;-.567,1.9821,0;-1.433,1.4821,0;2.9103,15.6913,0;3.4103,14.8253,0;.933,-2.3481,0;.067,-2.8481,0;5.8253,16.6423,0;6.6913,17.1423,0;-4.433,6.6782,0;-3.567,7.1782,0;-1.7859,11.8253,0;-2.2859,12.6913,0;3.067,-8.0442,0;3.933,-7.5442,0;9.6913,11.9461,0;8.8253,11.4461,0;-1.067,2.8481,0;-1.933,2.3481,0;2.0442,15.1913,0;2.5442,14.3253,0;1.433,-3.2141,0;.567,-3.7141,0;6.3253,15.7763,0;7.1913,16.2763,0;-3.933,5.8122,0;-3.067,6.3122,0;-.9199,12.3253,0;-1.4199,13.1913,0;2.567,-7.1782,0;3.433,-6.6782,0;9.1913,12.8122,0;8.3253,12.3122,0;-1.567,3.7141,0;-2.433,3.2141,0;1.1782,14.6913,0;1.6782,13.8253,0;1.933,-4.0801,0;1.067,-4.5801,0;6.8253,14.9102,0;7.6913,15.4102,0;-3.433,4.9462,0;-2.567,5.4462,0;-.0538,12.8253,0;-.5538,13.6913,0;2.067,-6.3122,0;2.933,-5.8122,0;8.6913,13.6782,0;7.8253,13.1782,0;-2.067,4.5801,0;-2.933,4.0801,0;.3122,14.1913,0;.8122,13.3253,0;2.433,-4.9462,0;1.567,-5.4462,0;7.3253,14.0442,0;8.1913,14.5442,0;-5.518,15.2894,0;-5.018,14.4234,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.567,12.3744,0;-6.433,11.8744,0;-4.1519,14.9234,0;-5.933,11.0083,0;-3.5359,16.3564,0;-3.1029,15.6064,0;-6.1519,16.6554,0;-8.299,13.6064,0;
DuplicatesChEBI187727_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187727_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187727_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187727_s0_p0.sdf