CompChem-Database: details for selected entry

ChEBI186144_s0 (100700)

FormulaC45H85O12P
MW849.13
InChIKeyPNTIOSCUONORAO-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain20
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-723.56967
PM7_Total_Energy_ev-10399.62477
PM7_Electronic_Energy_ev-149266.76481
PM7_Dipole_Debye4.84877
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.065
PM7_LUMO_Energy_ev-0.429
PM7_COSMO_Area_square_ang722.38
PM7_COSMO_Volue_cubic_ang1184.13
PM7_Electron_Affinity_ev0.429
PM7_Ionization_Energy_ev9.065
PM7_Energy_Gap_ev8.636
PM7_Global_Hardness_ev4.318
PM7_Global_Softness_ev0.2315886984715146
PM7_Chemical_Potential_ev-4.747
PM7_Electronigativity_ev4.747
PM7_Back_Donation_Energy_ev-1.0795
PM7_Electrophilicity_ev2.609310907827698
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)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/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,38,40-45,47-51H,3-17,19,21-32,34,36-37H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,38,40-45,47-51H,3-17,19,21-32,34,36-37H2,1-2H3,(H,52,53)/b20-18-,35-33-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:13,12,19,18,25,24,31,30,35,33,37,27,39,21,41,15,42,2,40,1,38,14,36,20,34,26,28,32,22,29,16,23,3,17,4,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,47,53,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:13,12,19,18,25,24,31,30,35,33,37,27,39,21,41,15,42,2,40,1,38,14,36,20,34,26,28,32,22,29,16,23,3,17,4,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,53,47,54,57,55,56,58/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;s20;s21;s22;s23;s24;s25;s26s29;s27s30;s28;s31;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:-4.4527,13.2962,0;-5.4372,13.1206,0;4.2404,7.0655,0;3.4757,6.4213,0;.7016,7.178,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-8.1586,5.5977,0;19.2863,1.6228,0;-3.8084,12.5314,0;-5.7774,12.1803,0;5.1808,6.7254,0;.0573,7.9428,0;-7.8184,6.5381,0;18.3459,1.963,0;-3.1641,11.7666,0;-6.1175,11.2399,0;6.1212,6.3852,0;-.587,8.7075,0;-7.4782,7.4784,0;17.4055,2.3032,0;-2.5198,11.0019,0;-6.4577,10.2995,0;7.0615,6.045,0;-1.2313,9.4723,0;-7.138,8.4188,0;16.4652,2.6433,0;-1.8755,10.2371,0;-6.7979,9.3592,0;8.0019,5.7049,0;15.5248,2.9835,0;8.9423,5.3647,0;14.5844,3.3237,0;9.8826,5.0245,0;13.6441,3.6638,0;10.823,4.6843,0;12.7037,4.004,0;11.7634,4.3442,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.6861,7.3536,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;.3615,6.2376,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-4.2826,13.7664,0;-5.7593,13.503,0;4.1527,7.5578,0;3.5635,5.929,0;-.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;-7.6884,5.4276,0;-8.6287,5.7678,0;-8.3286,5.1275,0;19.1162,1.1526,0;19.4564,2.093,0;19.7564,1.4527,0;-4.1908,12.2093,0;-3.426,12.8536,0;-5.3072,12.0102,0;-6.2475,12.3503,0;5.0107,6.2552,0;5.3509,7.1956,0;.4397,8.2649,0;-.3251,7.6206,0;-8.2886,6.7082,0;-7.3482,6.368,0;18.516,2.4332,0;18.1758,1.4928,0;-3.5465,11.4445,0;-2.7817,12.0888,0;-5.6473,11.0698,0;-6.5877,11.41,0;5.9511,5.915,0;6.2913,6.8554,0;-.2046,9.0297,0;-.9693,8.3854,0;-7.9484,7.6485,0;-7.008,7.3084,0;17.5756,2.7733,0;17.2355,1.833,0;-2.9022,10.6797,0;-2.1374,11.324,0;-5.9875,10.1294,0;-6.9279,10.4696,0;6.8915,5.5749,0;7.2316,6.5152,0;-.8489,9.7945,0;-1.6136,9.1502,0;-7.6082,8.5889,0;-6.6679,8.2487,0;16.6353,3.1135,0;16.2951,2.1731,0;-2.2579,9.9149,0;-1.4932,10.5592,0;-6.3277,9.1891,0;-7.2681,9.5293,0;7.8318,5.2347,0;8.172,6.175,0;15.6949,3.4537,0;15.3547,2.5133,0;8.7722,4.8945,0;9.1124,5.8349,0;14.7545,3.7938,0;14.4144,2.8535,0;9.7125,4.5543,0;10.0527,5.4947,0;13.8142,4.134,0;13.474,3.1937,0;10.6529,4.2142,0;10.9931,5.1545,0;12.8738,4.4742,0;12.5336,3.5338,0;11.5933,3.874,0;11.9334,4.8144,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;1.3279,5.0904,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI186144_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186144_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186144_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186144_s0.sdf