CompChem-Database: details for selected entry

ChEBI192231_s0_p7 (105883)

FormulaC45H83O16P2
MW942.09
InChIKeyQLAFCMPTICKMJT-OPMHFTQSNA-K
Entry_Date2023-11-01
Net_Charge-3
Number_Atoms149
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds149
Rotat_Bonds50
Unbranched_Chain17
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors4
OpenEye_HB_Acceptors11
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP8.44
logP9.1777
PSA275.66
MR247.126
ABS0.11
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-932.34848
PM7_Total_Energy_ev-11731.69356
PM7_Electronic_Energy_ev-159848.03528
PM7_Dipole_Debye70.53687
PM7_Point_GroupC1
PM7_HOMO_Energy_ev0.943
PM7_LUMO_Energy_ev4.454
PM7_COSMO_Area_square_ang842.82
PM7_COSMO_Volue_cubic_ang1239.61
PM7_Electron_Affinity_ev-4.454
PM7_Ionization_Energy_ev-0.943
PM7_Energy_Gap_ev3.511
PM7_Global_Hardness_ev1.7555
PM7_Global_Softness_ev0.5696382796923953
PM7_Chemical_Potential_ev2.6985
PM7_Electronigativity_ev-2.6985
PM7_Back_Donation_Energy_ev-0.438875
PM7_Electrophilicity_ev2.0740251352890913
OPENEYE_Name[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{R})-2,3,4,6-tetrahydroxy-5-[[(2~{R})-2-octadecanoyloxy-3-[(~{Z})-octadec-11-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-cyclohexyl] phosphate
SMILESC(=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI1/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h13,15,37,40-45,48-51H,3-12,14,16-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/fC45H83O16P2/q-3
InChI_3D1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h13,15,37,40-45,48-51H,3-12,14,16-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b15-13-/t37-,40+,41-,42+,43-,44-,45+/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,25,29,19,33,13,36,1,38,2,40,14,42,20,41,26,39,30,37,34,35,31,32,27,28,21,22,15,16,43,44,45,3,4,5,6,7,8,9,10,46,47,50,51,52,53,48,54,55,49,56,57,61,58,59,60,62,63/E:(52,53,54)(55,56)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-O-O-OOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;;s6s8;s7s8;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30s31;s32;s33;s35;s36;s37;s38;s39;s40s41;;;s43s44;d3;d4;;;s5;s6;s7;s8;;;;s3s43;s4s45;s9;s10;s44;d48s54s55s59;d49s56s60s61;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s50;s51;s52;s53;/rC:-13.4051,15.234,0;-12.4207,15.4096,0;-5.9777,7.7618,0;-3.1155,8.0366,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-17.2709,19.8227,0;9.8857,18.9896,0;-14.0494,15.9988,0;-11.7764,14.6449,0;-6.622,8.5266,0;-2.3507,8.6809,0;-16.6266,19.0579,0;9.121,18.3453,0;-14.6937,16.7636,0;-11.1321,13.8801,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-15.9823,18.2932,0;8.3562,17.701,0;-15.338,17.5284,0;-10.4878,13.1153,0;-7.9106,10.0562,0;-.8212,9.9695,0;7.5914,17.0567,0;-9.8435,12.3505,0;-8.5549,10.821,0;-.0564,10.6138,0;6.8266,16.4124,0;-9.1992,11.5857,0;.7084,11.2581,0;6.0619,15.7682,0;1.4732,11.9024,0;5.2971,15.1239,0;2.238,12.5467,0;4.5323,14.4796,0;3.0027,13.191,0;3.7675,13.8353,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-6.3179,6.8215,0;-4.0559,8.3768,0;4.5612,1.1451,0;-1.007,4.7578,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.7489,-.0126,0;3.4035,1.9574,0;-2.5366,3.4692,0;-4.9933,7.9374,0;-2.9399,7.0522,0;2.5912,.7997,0;-1.1275,3.3488,0;-2.4161,4.8783,0;3.5762,.9724,0;-1.7718,4.1135,0;-13.5752,14.7639,0;-12.2506,15.8798,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;-16.8885,20.1449,0;-17.6533,19.5006,0;-17.593,20.2051,0;9.5636,19.372,0;10.2079,18.6072,0;10.2681,19.3118,0;-13.667,16.321,0;-14.4318,15.6767,0;-11.394,14.967,0;-12.1588,14.3227,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-17.009,18.7358,0;-16.2442,19.3801,0;9.4431,17.9629,0;8.7988,18.7277,0;-14.3113,17.0858,0;-15.0761,16.4415,0;-10.7497,14.2022,0;-11.5145,13.5579,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-16.3647,17.971,0;-15.5999,18.6153,0;8.6783,17.3186,0;8.034,18.0834,0;-14.9556,17.8505,0;-15.7204,17.2062,0;-10.1054,13.4374,0;-10.8702,12.7932,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;7.9136,16.6743,0;7.2693,17.4391,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-.3785,10.9962,0;.2658,10.2314,0;7.1488,16.0301,0;6.5045,16.7948,0;-8.8168,11.9079,0;-9.5816,11.2636,0;.3863,11.6405,0;1.0305,10.8757,0;6.384,15.3858,0;5.7397,16.1505,0;1.151,12.2848,0;1.7953,11.52,0;5.6192,14.7415,0;4.9749,15.5062,0;1.9158,12.9291,0;2.5601,12.1643,0;4.8544,14.0972,0;4.2101,14.862,0;2.6806,13.5734,0;3.3249,12.8086,0;4.0897,13.4529,0;3.4454,14.2177,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI192231_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192231_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192231_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192231_s0_p7.sdf