CompChem-Database: details for selected entry

ChEBI185281_s0 (99922)

FormulaC45H85O12P
MW849.13
InChIKeyQEGYUNNKYGRIEO-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.78
logP9.6577
PSA202.25
MR235.541
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-726.54568
PM7_Total_Energy_ev-10399.8016
PM7_Electronic_Energy_ev-151046.37526
PM7_Dipole_Debye2.85342
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.442
PM7_LUMO_Energy_ev-0.568
PM7_COSMO_Area_square_ang775.94
PM7_COSMO_Volue_cubic_ang1239.11
PM7_Electron_Affinity_ev0.568
PM7_Ionization_Energy_ev9.442
PM7_Energy_Gap_ev8.874
PM7_Global_Hardness_ev4.437
PM7_Global_Softness_ev0.225377507324769
PM7_Chemical_Potential_ev-5.005
PM7_Electronigativity_ev5.005
PM7_Back_Donation_Energy_ev-1.10925
PM7_Electrophilicity_ev2.822856096461573
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (~{Z})-hexadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C45H85O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,33,35,38,40-45,47-51H,3-13,15,17-32,34,36-37H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,33,35,38,40-45,47-51H,3-13,15,17-32,34,36-37H2,1-2H3,(H,52,53)/b16-14-,35-33-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:13,12,19,18,25,24,30,26,33,20,35,14,37,1,39,2,41,42,40,38,36,15,34,21,32,27,28,31,22,29,16,23,3,17,4,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,47,53,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:13,12,19,18,25,24,30,26,33,20,35,14,37,1,39,2,41,42,40,38,36,15,34,21,32,27,28,31,22,29,16,23,3,17,4,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,53,47,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;s9s10;;;s1;s2;s3;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27s29;s28;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d5;;s6;s7;s8;s9;s10;;s4s43;s5s45;s11;s44;d47s53s56s57;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;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;s48;s49;s50;s51;s52;s53;/rC:-5.9204,13.6942,0;-4.9359,13.8698,0;3.7572,7.6391,0;2.9925,6.9948,0;.2184,7.7516,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.9614,8.052,0;20.6838,1.5161,0;-6.2606,12.7538,0;-4.2916,13.105,0;4.6976,7.299,0;-.4259,8.5163,0;-7.6213,8.9924,0;19.7434,1.8562,0;-6.6007,11.8135,0;-3.6474,12.3402,0;5.638,6.9588,0;-1.0702,9.2811,0;-7.2811,9.9328,0;18.803,2.1964,0;-6.9409,10.8731,0;-3.0031,11.5755,0;6.5783,6.6186,0;-1.7145,10.0459,0;17.8627,2.5366,0;-2.3588,10.8107,0;7.5187,6.2784,0;16.9223,2.8767,0;8.459,5.9383,0;15.982,3.2169,0;9.3994,5.5981,0;15.0416,3.5571,0;10.3398,5.2579,0;14.1012,3.8973,0;11.2801,4.9178,0;13.1609,4.2374,0;12.2205,4.5776,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;1.2029,7.9271,0;-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;-2.4161,4.8783,0;2.0521,7.335,0;-.1218,6.8112,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-6.2425,14.0766,0;-4.7659,14.34,0;3.6694,8.1314,0;3.0802,6.5026,0;-.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;-8.4316,8.2221,0;-7.4913,7.8819,0;-8.1315,7.5818,0;20.5137,1.0459,0;20.8539,1.9862,0;21.154,1.346,0;-5.7904,12.5838,0;-6.7308,12.9239,0;-4.674,12.7829,0;-3.9093,13.4272,0;4.5275,6.8288,0;4.8677,7.7691,0;-.0435,8.8385,0;-.8083,8.1942,0;-7.1511,8.8223,0;-8.0914,9.1625,0;19.9135,2.3264,0;19.5733,1.386,0;-6.1306,11.6434,0;-7.0709,11.9836,0;-4.0297,12.0181,0;-3.265,12.6624,0;5.4679,6.4886,0;5.808,7.429,0;-.6878,9.6033,0;-1.4526,8.959,0;-7.7513,10.1028,0;-6.8109,9.7627,0;18.9731,2.6666,0;18.633,1.7262,0;-6.4707,10.703,0;-7.4111,11.0432,0;-3.3854,11.2533,0;-2.6207,11.8976,0;6.4082,6.1484,0;6.7484,7.0888,0;-1.3321,10.368,0;-2.0969,9.7238,0;18.0328,3.0068,0;17.6926,2.0664,0;-2.7412,10.4885,0;-1.9764,11.1328,0;7.3486,5.8083,0;7.6888,6.7486,0;17.0924,3.3469,0;16.7522,2.4066,0;8.289,5.4681,0;8.6291,6.4085,0;16.152,3.6871,0;15.8119,2.7467,0;9.2293,5.1279,0;9.5695,6.0683,0;15.2117,4.0273,0;14.8715,3.0869,0;10.1697,4.7878,0;10.5099,5.7281,0;14.2713,4.3674,0;13.9311,3.4271,0;11.1101,4.4476,0;11.4502,5.3879,0;13.331,4.7076,0;12.9908,3.7672,0;12.0504,4.1074,0;12.3906,5.0478,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.8447,5.664,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI185281_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185281_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185281_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185281_s0.sdf