CompChem-Database: details for selected entry

ChEBI186345_s0_p0 (100886)

FormulaC45H76NO10P
MW822.07
InChIKeyBRSIOWAFYFTOBM-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds132
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.64
logP12.0365
PSA181.49
MR234.63
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-550.84472
PM7_Total_Energy_ev-9871.68451
PM7_Electronic_Energy_ev-141614.98343
PM7_Dipole_Debye5.45698
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.24
PM7_LUMO_Energy_ev-0.613
PM7_COSMO_Area_square_ang674.66
PM7_COSMO_Volue_cubic_ang1140.97
PM7_Electron_Affinity_ev0.613
PM7_Ionization_Energy_ev9.24
PM7_Energy_Gap_ev8.627
PM7_Global_Hardness_ev4.3135
PM7_Global_Softness_ev0.2318303002202388
PM7_Chemical_Potential_ev-4.9265
PM7_Electronigativity_ev4.9265
PM7_Back_Donation_Energy_ev-1.078375
PM7_Electrophilicity_ev2.8133073200417296
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCC=CCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t41-,42+/m1/s1
AuxInfo1/1/N:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,51,49,52,50,53,56,55,54,57/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s16;s17;s24s28;s22;s23;s25;s26;s27;s29s31;s32s34;s33;s35;s38s39;;;;s15s41;s42s43;s44;d13;d14;d15;;s15;;s13s42;s14s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s45;s46;s46;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.5,14.5981,0;10.5,12.5981,0;-3,-1.7321,0;2,1.7321,0;11.366,15.0981,0;9.634,12.0981,0;8,1.732,0;9.634,4.0981,0;12.5,5.5981,0;11.366,19.0981,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,13.5981,0;-2.5,-2.5981,0;3,1.7321,0;11.366,16.0981,0;9.634,11.0981,0;7,1.732,0;9.634,5.0981,0;11.366,18.0981,0;-1,-5.1962,0;11.366,17.0981,0;-2,-3.4641,0;4,1.7321,0;9.634,10.0981,0;6,1.732,0;9.634,6.0981,0;-1.5,-4.3301,0;5,1.732,0;9.634,9.0981,0;9.634,7.0981,0;9.634,8.0981,0;13.5,4.5981,0;9.5,2.5981,0;11.5,2.5981,0;13.5,5.5981,0;10.5,2.5981,0;13.5,6.5981,0;8.5,.866,0;8.768,3.5981,0;12,6.4641,0;14.5,2.5981,0;12,4.732,0;13.5,1.5981,0;8.5,2.5981,0;10.5,3.5981,0;13.5,3.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;10.067,14.8481,0;10.933,12.3481,0;-3.5,-1.7321,0;1.75,1.299,0;11.799,14.8481,0;9.201,12.3481,0;10.866,19.0981,0;11.866,19.0981,0;11.366,19.5981,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;11,13.5981,0;10,13.5981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;10.866,16.0981,0;11.866,16.0981,0;10.134,11.0981,0;9.134,11.0981,0;7,1.232,0;7,2.232,0;9.134,5.0981,0;10.134,5.0981,0;11.866,18.0981,0;10.866,18.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,17.0981,0;11.866,17.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;10.134,10.0981,0;9.134,10.0981,0;6,1.232,0;6,2.232,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.232,0;5,1.232,0;10.134,9.0981,0;9.134,9.0981,0;9.134,7.0981,0;10.134,7.0981,0;10.134,8.0981,0;9.134,8.0981,0;14,4.5981,0;13,4.5981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;14,5.5981,0;10.5,2.0981,0;13.067,6.8481,0;13.933,6.8481,0;11.5,4.732,0;13.933,1.3481,0;
DuplicatesChEBI186345_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.sdf