CompChem-Database: details for selected entry

ChEBI188327_s0 (102672)

FormulaC49H97O12P
MW909.27
InChIKeyPAXMBKMXWBAARE-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds159
Rotat_Bonds52
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP14.39
logP11.3185
PSA202.25
MR255.717
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-779.93281
PM7_Total_Energy_ev-11054.84258
PM7_Electronic_Energy_ev-148547.23375
PM7_Dipole_Debye4.94236
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.777
PM7_LUMO_Energy_ev-0.559
PM7_COSMO_Area_square_ang944.57
PM7_COSMO_Volue_cubic_ang1265.29
PM7_Electron_Affinity_ev0.559
PM7_Ionization_Energy_ev9.777
PM7_Energy_Gap_ev9.218
PM7_Global_Hardness_ev4.609
PM7_Global_Softness_ev0.21696680407897592
PM7_Chemical_Potential_ev-5.168
PM7_Electronigativity_ev5.168
PM7_Back_Donation_Energy_ev-1.15225
PM7_Electrophilicity_ev2.897399001952701
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-icosoxy-ethyl] icosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C49H97O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-58-40-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)60-43(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42,44-49,51-55H,3-41H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C49H97O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-58-40-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)60-43(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42,44-49,51-55H,3-41H2,1-2H3,(H,56,57)/t42-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,33,32,36,35,37,34,38,31,39,28,40,25,41,22,42,19,43,16,44,13,45,10,46,47,48,49,1,2,3,4,5,6,7,50,52,53,54,55,56,51,57,60,61,58,59,62/E:(45,46)(47,48)(52,53)(54,55)(56,57)/F:9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,33,32,36,35,37,34,38,31,39,28,40,25,41,22,42,19,43,16,44,13,45,10,46,47,48,49,1,2,3,4,5,6,7,50,52,53,54,55,56,57,51,60,61,58,59,62/E:(45,46)(47,48)(52,53)(54,55)/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;;;s47s48;d1;;s2;s3;s4;s5;s6;;s1s49;s7;s46s47;s48;d51s57s59s61;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;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;s45;s46;s46;s47;s47;s48;s48;s49;s52;s53;s54;s55;s56;s57;/rC:2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;14.3929,-9.0736,0;17.3476,20.2209,0;2.7956,4.6924,0;13.7486,-8.3088,0;16.5829,19.5766,0;3.4399,3.9277,0;13.1043,-7.544,0;15.8181,18.9323,0;4.0842,3.1629,0;12.46,-6.7792,0;15.0533,18.288,0;4.7285,2.3981,0;11.8157,-6.0144,0;14.2885,17.6437,0;5.3728,1.6333,0;11.1714,-5.2497,0;13.5238,16.9994,0;6.017,.8686,0;10.5271,-4.4849,0;12.759,16.3551,0;6.6613,.1038,0;9.8828,-3.7201,0;11.9942,15.7108,0;7.3056,-.661,0;9.2385,-2.9553,0;11.2294,15.0665,0;7.9499,-1.4258,0;8.5942,-2.1906,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;2.4915,6.3976,0;-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;1.1668,5.2816,0;-1.1275,3.3488,0;2.0521,7.335,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.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;14.7753,-8.7514,0;14.0105,-9.3957,0;14.715,-9.4559,0;17.0255,20.6033,0;17.6698,19.8385,0;17.73,20.543,0;2.4132,4.3703,0;3.178,5.0146,0;13.3662,-8.6309,0;14.131,-7.9866,0;16.905,19.1942,0;16.2607,19.959,0;3.0575,3.6055,0;3.8223,4.2498,0;12.7219,-7.8661,0;13.4867,-7.2219,0;16.1402,18.5499,0;15.4959,19.3147,0;3.7018,2.8407,0;4.4666,3.485,0;12.0776,-7.1014,0;12.8424,-6.4571,0;15.3755,17.9056,0;14.7312,18.6704,0;4.3461,2.076,0;5.1108,2.7203,0;11.4333,-6.3366,0;12.1981,-5.6923,0;14.6107,17.2613,0;13.9664,18.0261,0;4.9904,1.3112,0;5.7551,1.9555,0;10.789,-5.5718,0;11.5538,-4.9275,0;13.8459,16.617,0;13.2016,17.3818,0;5.6347,.5464,0;6.3994,1.1907,0;10.1447,-4.807,0;10.9095,-4.1627,0;13.0811,15.9727,0;12.4368,16.7375,0;7.0437,.4259,0;6.279,-.2184,0;9.5004,-4.0423,0;10.2652,-3.398,0;12.3163,15.3284,0;11.6721,16.0932,0;7.688,-.3389,0;6.9232,-.9831,0;8.8561,-3.2775,0;9.6209,-2.6332,0;11.5516,14.6841,0;10.9073,15.4489,0;8.3323,-1.1036,0;7.5675,-1.7479,0;8.2118,-2.5127,0;8.9766,-1.8684,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.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;
DuplicatesChEBI188327_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188327_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188327_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188327_s0.sdf