CompChem-Database: details for selected entry

ChEBI193232_s0_p7 (106600)

FormulaC45H76O12P
MW840.06
InChIKeyLFWNKCFMFUHBMY-UQUZJJACNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms135
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds135
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.5
logP8.7617
PSA202.25
MR233.645
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-676.21595
PM7_Total_Energy_ev-10277.57395
PM7_Electronic_Energy_ev-145668.37309
PM7_Dipole_Debye18.28681
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.058
PM7_LUMO_Energy_ev2.34
PM7_COSMO_Area_square_ang702.74
PM7_COSMO_Volue_cubic_ang1179.52
PM7_Electron_Affinity_ev-2.34
PM7_Ionization_Energy_ev6.058
PM7_Energy_Gap_ev8.398
PM7_Global_Hardness_ev4.199
PM7_Global_Softness_ev0.23815194093831865
PM7_Chemical_Potential_ev-1.859
PM7_Electronigativity_ev1.859
PM7_Back_Donation_Energy_ev-1.04975
PM7_Electrophilicity_ev0.4115123839009288
OPENEYE_Name[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C45H77O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h5,7,11,13,17,19,21-22,26,28,33,35,38,40-45,47-51H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-37H2,1-2H3,(H,52,53)/p-1/fC45H76O12P/q-1
InChI_3D1S/C45H77O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h5,7,11,13,17,19,21-22,26,28,33,35,38,40-45,47-51H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-37H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:20,21,26,30,9,33,7,35,24,37,5,39,3,41,22,42,1,40,2,23,4,6,38,25,36,8,34,10,32,27,28,31,11,29,12,43,44,45,13,14,15,16,17,18,19,46,48,49,50,51,52,47,53,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;s14;s14;s15;s16;s17s18;;;s1s3;s2s4;s5s7;s6s8;s9s20;s10;s11;s13;s21;s27s29;s28;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d13;;s14;s15;s16;s17;s18;;s12s43;s13s45;s19;s44;d47s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;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;s48;s49;s50;s51;s52;/rC:-12.1173,-.6793,0;-11.1769,-1.0195,0;-12.4684,1.2896,0;-9.6473,.2691,0;-13.4088,1.6298,0;-9.8229,1.2535,0;-13.76,3.5987,0;-8.2934,2.5421,0;-14.7003,3.9389,0;-8.4689,3.5266,0;-5.2974,9.6426,0;-4.6531,8.8778,0;-5.4098,6.1038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-15.0515,5.9078,0;-.535,22.8077,0;-12.2928,.3051,0;-10.4121,-.3752,0;-13.5844,2.6142,0;-9.0581,1.8978,0;-14.8759,4.9233,0;-7.7042,4.1709,0;-4.9572,10.5829,0;-6.1746,5.4595,0;-.8752,21.8673,0;-6.9394,4.8152,0;-4.6171,11.5233,0;-1.2153,20.9269,0;-4.2769,12.4637,0;-1.5555,19.9866,0;-3.9367,13.404,0;-1.8957,19.0462,0;-3.5965,14.3444,0;-2.2359,18.1059,0;-3.2564,15.2848,0;-2.576,17.1655,0;-2.9162,16.2251,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-5.5854,7.0882,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.007,4.7578,0;-4.9933,7.9374,0;-4.4695,5.7636,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-12.4996,-1.0015,0;-11.0891,-1.5117,0;-12.086,1.6117,0;-9.1772,.099,0;-13.7912,1.3076,0;-10.2931,1.4236,0;-13.3776,3.9208,0;-7.8232,2.372,0;-15.0827,3.6167,0;-8.9391,3.6967,0;-5.7896,9.5548,0;-4.1609,8.9656,0;-.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;-14.5593,5.9956,0;-15.5437,5.82,0;-15.1393,6.4,0;-.0648,22.6376,0;-1.0052,22.9778,0;-.3649,23.2778,0;-11.8006,.3929,0;-12.7851,.2173,0;-10.09,-.7576,0;-10.7343,.0072,0;-13.0921,2.702,0;-14.0766,2.5264,0;-8.736,1.5154,0;-9.3803,2.2802,0;-14.3837,5.0111,0;-15.3681,4.8355,0;-7.382,3.7885,0;-8.0263,4.5533,0;-4.487,10.4129,0;-5.4274,10.753,0;-6.4968,5.8419,0;-5.8525,5.0771,0;-1.3454,22.0374,0;-.405,21.6972,0;-6.6172,4.4328,0;-7.2615,5.1976,0;-4.1469,11.3532,0;-5.0872,11.6934,0;-1.6855,21.097,0;-.7452,20.7569,0;-3.8067,12.2936,0;-4.7471,12.6338,0;-2.0257,20.1567,0;-1.0853,19.8165,0;-3.4665,13.2339,0;-4.4069,13.5741,0;-2.3659,19.2163,0;-1.4255,18.8761,0;-3.1264,14.1743,0;-4.0667,14.5145,0;-2.706,18.2759,0;-1.7657,17.9358,0;-2.7862,15.1147,0;-3.7265,15.4548,0;-3.0462,17.3356,0;-2.1058,16.9954,0;-2.446,16.055,0;-3.3864,16.3952,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3223,6.73,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI193232_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193232_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193232_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193232_s0_p7.sdf