CompChem-Database: details for selected entry

ChEBI187462_s0_p0 (101887)

FormulaC46H74NO10P
MW832.07
InChIKeyJMNUGZOCGHFAKL-CBLWPEHYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds131
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.83
logP11.9786
PSA181.49
MR238.489
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-496.44059
PM7_Total_Energy_ev-9966.0774
PM7_Electronic_Energy_ev-138291.69065
PM7_Dipole_Debye2.51546
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.392
PM7_LUMO_Energy_ev-0.576
PM7_COSMO_Area_square_ang747.8
PM7_COSMO_Volue_cubic_ang1149.58
PM7_Electron_Affinity_ev0.576
PM7_Ionization_Energy_ev9.392
PM7_Energy_Gap_ev8.816
PM7_Global_Hardness_ev4.408
PM7_Global_Softness_ev0.22686025408348456
PM7_Chemical_Potential_ev-4.984
PM7_Electronigativity_ev4.984
PM7_Back_Donation_Energy_ev-1.102
PM7_Electrophilicity_ev2.817633393829401
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-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)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=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/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,42-43H,3-5,7,9-10,15-16,20,24-25,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/f/h50,52H
InChI_3D1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,42-43H,3-5,7,9-10,15-16,20,24-25,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t42-,43+/m1/s1
AuxInfo1/1/N:21,20,34,28,40,13,36,9,30,24,15,5,11,1,26,22,7,2,3,23,4,8,6,27,25,12,10,16,14,31,29,37,35,41,38,39,32,33,43,44,42,46,45,17,18,19,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:21,20,34,28,40,13,36,9,30,24,15,5,11,1,26,22,7,2,3,23,4,8,6,27,25,12,10,16,14,31,29,37,35,41,38,39,32,33,43,44,42,46,45,17,18,19,47,48,49,52,50,53,51,54,57,56,55,58/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s21;s29;s30;s31;s32s35;s33;s34s36;s37s39;;;;s19s42;s43s44;s45;d17;d18;d19;;s19;;s17s43;s18s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;s46;s47;s47;s52;s53;/rC:;-1,1.7321,0;3.3923,17.3923,0;1.6603,16.3923,0;-.5,-.866,0;-2,1.7321,0;3.3923,18.3923,0;1.6603,15.3923,0;.5,-2.5981,0;-3,3.4641,0;4.7583,18.0263,0;-.0718,14.3923,0;0,-3.4641,0;-4,3.4641,0;5.7583,18.0263,0;-.0718,13.3923,0;-6.5,7.7942,0;-5.2679,10.3923,0;-5.4019,13.6244,0;-2,-3.4641,0;8.2583,13.6961,0;-.5,.866,0;2.5263,16.8923,0;0,-1.7321,0;-2.5,2.5981,0;4.2583,18.8923,0;.7942,14.8923,0;-1,-3.4641,0;-4.5,4.3301,0;6.2583,17.1602,0;-.9378,12.8923,0;-6,6.9282,0;-4.4019,10.8923,0;7.7583,14.5622,0;-5,5.1962,0;6.7583,16.2942,0;-1.8038,12.3923,0;-5.5,6.0622,0;-3.5359,11.3923,0;7.2583,15.4282,0;-2.6699,11.8923,0;-6.768,13.9904,0;-6.5,9.5263,0;-7.5,11.2583,0;-5.9019,14.4904,0;-7,10.3923,0;-5.0359,14.9904,0;-7.5,7.7942,0;-5.2679,9.3923,0;-4.4019,13.6244,0;-9,13.8564,0;-5.9019,12.7583,0;-9.366,12.4904,0;-6,8.6603,0;-6.134,10.8923,0;-7.634,13.4904,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-.75,2.1651,0;3.8253,17.1423,0;1.2272,16.6423,0;-1,-.866,0;-2.25,1.299,0;2.9593,18.6423,0;2.0933,15.1423,0;1,-2.5981,0;-2.75,3.8971,0;4.5083,17.5933,0;-.5048,14.6423,0;.25,-3.8971,0;-4.25,3.0311,0;6.0083,18.4593,0;.3612,13.1423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.8253,13.4461,0;8.6913,13.9461,0;8.5083,13.2631,0;-.067,1.116,0;-.933,.616,0;2.2763,17.3253,0;2.7763,16.4593,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;4.6913,19.1423,0;4.0083,19.3253,0;.5442,15.3253,0;1.0442,14.4593,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;5.8253,16.9102,0;6.6913,17.4102,0;-1.1878,13.3253,0;-.6878,12.4593,0;-6.433,6.6782,0;-5.567,7.1782,0;-4.1519,10.4593,0;-4.6519,11.3253,0;8.1913,14.8122,0;7.3253,14.3122,0;-4.567,5.4462,0;-5.433,4.9462,0;6.3253,16.0442,0;7.1913,16.5442,0;-2.0538,12.8253,0;-1.5538,11.9593,0;-5.933,5.8122,0;-5.067,6.3122,0;-3.2859,10.9593,0;-3.7859,11.8253,0;7.6913,15.6782,0;6.8253,15.1782,0;-2.9199,12.3253,0;-2.4199,11.4593,0;-7.018,14.4234,0;-6.518,13.5574,0;-6.933,9.2763,0;-6.067,9.7763,0;-7.067,11.5083,0;-7.933,11.0083,0;-6.1519,14.9234,0;-7.433,10.1423,0;-4.6029,14.7404,0;-5.0359,15.4904,0;-5.6519,12.3253,0;-9.799,12.7404,0;
DuplicatesChEBI187462_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187462_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187462_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187462_s0_p0.sdf