CompChem-Database: details for selected entry

ChEBI185038_s0_p7 (99711)

FormulaC43H76O13P
MW832.04
InChIKeyYJCAFXVXNSWMHV-MJNLCSPBNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms134
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds134
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP7.82
logP7.8325
PSA219.32
MR225.653
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-779.44411
PM7_Total_Energy_ev-10329.81993
PM7_Electronic_Energy_ev-138812.6366
PM7_Dipole_Debye3.47321
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.269
PM7_LUMO_Energy_ev2.848
PM7_COSMO_Area_square_ang777.47
PM7_COSMO_Volue_cubic_ang1110.75
PM7_Electron_Affinity_ev-2.848
PM7_Ionization_Energy_ev6.269
PM7_Energy_Gap_ev9.117
PM7_Global_Hardness_ev4.5585
PM7_Global_Softness_ev0.21937040693210486
PM7_Chemical_Potential_ev-1.7105
PM7_Electronigativity_ev1.7105
PM7_Back_Donation_Energy_ev-1.139625
PM7_Electrophilicity_ev0.32091809257431175
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/fC43H76O13P/q-1
InChI_3D1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b7-5-,13-11-,18-17-/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:15,16,19,23,5,27,3,31,17,34,1,36,2,38,18,40,4,6,39,20,24,37,28,35,32,33,29,30,25,26,21,22,41,42,43,7,8,9,10,11,12,13,14,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s30;s31;s33;s34;s35;s36;s37;s38s39;;;s41s42;d7;d8;;s9;s10;s11;s12;s13;;s7s41;s8s43;s14;s42;d46s52s55s56;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s47;s48;s49;s50;s51;/rC:-13.065,16.1744,0;-12.0805,16.35,0;-14.3536,17.704,0;-10.7919,14.8204,0;-15.338,17.5284,0;-11.1321,13.8801,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-16.6266,19.0579,0;7.1513,3.6103,0;-13.7093,16.9392,0;-11.4362,15.5852,0;-15.9823,18.2932,0;-10.4878,13.1153,0;-6.622,8.5266,0;-2.3507,8.6809,0;6.507,4.3751,0;-9.8435,12.3505,0;-7.2663,9.2914,0;-1.5859,9.3252,0;5.8627,5.1399,0;-9.1992,11.5857,0;-7.9106,10.0562,0;-.8212,9.9695,0;5.2185,5.9047,0;-8.5549,10.821,0;-.0564,10.6138,0;4.5742,6.6694,0;.7084,11.2581,0;3.9299,7.4342,0;1.3527,10.4933,0;3.2856,8.199,0;1.997,9.7285,0;2.6413,8.9638,0;-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;-1.007,4.7578,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-13.2351,15.7042,0;-11.9104,16.8202,0;-14.1835,18.1741,0;-10.2997,14.9082,0;-15.5081,17.0582,0;-11.6243,13.7923,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-16.2442,19.3801,0;-17.009,18.7358,0;-16.9488,19.4403,0;7.5337,3.9325,0;6.7689,3.2882,0;7.4735,3.2279,0;-13.3269,17.2613,0;-14.0917,16.617,0;-11.0538,15.9074,0;-11.8186,15.2631,0;-15.5999,18.6153,0;-16.3647,17.971,0;-10.1054,13.4374,0;-10.8702,12.7931,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;6.1247,4.0529,0;6.8894,4.6972,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;5.4804,4.8177,0;6.2451,5.462,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;4.8361,5.5825,0;5.6008,6.2268,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-.3785,10.9962,0;.2658,10.2314,0;4.1918,6.3473,0;4.9565,6.9916,0;.3863,11.6405,0;1.0908,11.5802,0;3.5475,7.1121,0;4.3123,7.7564,0;1.7351,10.8155,0;.9703,10.1712,0;2.9032,7.8768,0;3.668,8.5211,0;2.3794,10.0507,0;1.6146,9.4064,0;2.2589,8.6416,0;3.0237,9.2859,0;-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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI185038_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185038_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185038_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185038_s0_p7.sdf