CompChem-Database: details for selected entry

ChEBI192231_s0_p0 (105882)

FormulaC45H86O16P2
MW945.11
InChIKeyQLAFCMPTICKMJT-KOJQXOCVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds149
Rotat_Bonds50
Unbranched_Chain17
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP10.43
logP9.1777
PSA275.66
MR247.126
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-987.82928
PM7_Total_Energy_ev-11774.23213
PM7_Electronic_Energy_ev-158991.2678
PM7_Dipole_Debye8.18165
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.656
PM7_LUMO_Energy_ev-0.773
PM7_COSMO_Area_square_ang851.8
PM7_COSMO_Volue_cubic_ang1203.51
PM7_Electron_Affinity_ev0.773
PM7_Ionization_Energy_ev9.656
PM7_Energy_Gap_ev8.883
PM7_Global_Hardness_ev4.4415
PM7_Global_Softness_ev0.2251491613193741
PM7_Chemical_Potential_ev-5.2145
PM7_Electronigativity_ev5.2145
PM7_Back_Donation_Energy_ev-1.110375
PM7_Electrophilicity_ev3.061016576607002
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-11-enoyl]oxy-ethyl] octadecanoate
SMILESC(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI1/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h13,15,37,40-45,48-51H,3-12,14,16-36H2,1-2H3,(H,55,56)(H2,52,53,54)/f/h52-53,55H
InChI_3D1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h13,15,37,40-45,48-51H,3-12,14,16-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b15-13-/t37-,40+,41-,42+,43-,44-,45+/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,25,29,19,33,13,36,1,38,2,40,14,42,20,41,26,39,30,37,34,35,31,32,27,28,21,22,15,16,43,44,45,3,4,5,6,7,8,9,10,46,47,50,51,52,53,48,54,55,49,56,57,61,58,59,60,62,63/E:(52,53,54)(55,56)/F:11,12,17,18,23,24,25,29,19,33,13,36,1,38,2,40,14,42,20,41,26,39,30,37,34,35,31,32,27,28,21,22,15,16,43,44,45,3,4,5,6,7,8,9,10,46,47,50,51,52,53,54,55,48,56,49,57,61,58,59,60,62,63/E:(52,53)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;;s6s8;s7s8;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30s31;s32;s33;s35;s36;s37;s38;s39;s40s41;;;s43s44;d3;d4;;;s5;s6;s7;s8;;;;s3s43;s4s45;s9;s10;s44;d48s54s55s59;d49s56s60s61;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s50;s51;s52;s53;s54;s55;s56;/rC:10.9479,13.8486,0;10.0075,14.1888,0;2.3597,7.7459,0;2.6345,4.8836,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;15.5365,17.7144,0;13.5875,-8.1176,0;11.7126,14.4929,0;9.2427,13.5445,0;3.1245,8.3902,0;3.2788,4.1189,0;14.7718,17.0701,0;12.9432,-7.3528,0;12.4774,15.1372,0;8.4779,12.9002,0;3.8893,9.0345,0;3.9231,3.3541,0;14.007,16.4258,0;12.2989,-6.588,0;13.2422,15.7815,0;7.7132,12.2559,0;4.6541,9.6788,0;4.5674,2.5893,0;11.6546,-5.8232,0;6.9484,11.6116,0;5.4188,10.3231,0;5.2117,1.8245,0;11.0103,-5.0585,0;6.1836,10.9674,0;5.856,1.0598,0;10.366,-4.2937,0;6.5003,.295,0;9.7217,-3.5289,0;7.1446,-.4698,0;9.0774,-2.7641,0;7.7889,-1.2346,0;8.4331,-1.9994,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;3.8224,1.0156,0;-2.0534,2.8957,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.0101,-.1421,0;2.6648,1.8279,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;1.8525,.6702,0;-.6443,2.7752,0;-.5238,4.1843,0;2.8375,.8429,0;-1.2886,3.54,0;11.0357,13.3564,0;9.9197,14.6811,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;15.2144,18.0968,0;15.8587,17.332,0;15.9189,18.0366,0;13.9699,-7.7954,0;13.2051,-8.4397,0;13.9096,-8.5,0;11.3905,14.8753,0;12.0348,14.1106,0;9.5649,13.1621,0;8.9206,13.9269,0;2.8024,8.7726,0;3.4466,8.0078,0;2.8964,3.7967,0;3.6612,4.441,0;15.0939,16.6877,0;14.4496,17.4525,0;12.5608,-7.675,0;13.3256,-7.0307,0;12.1553,15.5196,0;12.7996,14.7548,0;8.8001,12.5178,0;8.1558,13.2826,0;3.5671,9.4169,0;4.2114,8.6521,0;3.5407,3.0319,0;4.3055,3.6762,0;14.3291,16.0434,0;13.6848,16.8082,0;11.9165,-6.9102,0;12.6813,-6.2659,0;12.9201,16.1639,0;13.5644,15.3991,0;8.0353,11.8736,0;7.391,12.6383,0;4.3319,10.0612,0;4.9762,9.2964,0;4.185,2.2672,0;4.9498,2.9115,0;11.2722,-6.1454,0;12.037,-5.5011,0;7.2705,11.2293,0;6.6262,11.994,0;5.0967,10.7055,0;5.741,9.9407,0;4.8293,1.5024,0;5.5941,2.1467,0;10.6279,-5.3806,0;11.3927,-4.7363,0;6.5058,10.585,0;5.8615,11.3497,0;5.4736,.7376,0;6.2384,1.3819,0;9.9836,-4.6158,0;10.7484,-3.9715,0;6.1179,-.0272,0;6.8827,.6171,0;9.3393,-3.8511,0;10.1041,-3.2068,0;6.7622,-.792,0;7.527,-.1477,0;8.6951,-3.0863,0;9.4598,-2.442,0;7.4065,-1.5567,0;8.1712,-.9124,0;8.0508,-2.3215,0;8.8155,-1.6772,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;3.4798,-.3135,0;2.1951,1.9993,0;-2.4251,4.2169,0;
DuplicatesChEBI192231_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192231_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192231_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192231_s0_p0.sdf