CompChem-Database: details for selected entry

ChEBI178000_s0 (94203)

FormulaC24H54O36P6
MW1104.51
InChIKeySJUHMXZQQVIEPI-DQMDTWEFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms66
Number_Rings1
Number_Bonds120
Rotat_Bonds54
Unbranched_Chain2
Chiral_Centers11
ONatoms36
HB_Donor17
HB_Acceptor23
OpenEye_HB_Donors17
OpenEye_HB_Acceptors18
Lipinski_HB_Donors17
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-9.42
logP-6.2544
PSA625.18
MR201.205
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1960.24675
PM7_Total_Energy_ev-15377.3243
PM7_Electronic_Energy_ev-207233.47201
PM7_Dipole_Debye5.85273
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.868
PM7_LUMO_Energy_ev-0.878
PM7_COSMO_Area_square_ang672.18
PM7_COSMO_Volue_cubic_ang1123.96
PM7_Electron_Affinity_ev0.878
PM7_Ionization_Energy_ev9.868
PM7_Energy_Gap_ev8.99
PM7_Global_Hardness_ev4.495
PM7_Global_Softness_ev0.22246941045606228
PM7_Chemical_Potential_ev-5.373
PM7_Electronigativity_ev5.373
PM7_Back_Donation_Energy_ev-1.12375
PM7_Electrophilicity_ev3.2112490545050054
OPENEYE_Name[(2~{S})-2-hydroxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-propoxy]phosphoryl]oxy-propoxy]phosphoryl]oxy-propoxy]phosphoryl]oxy-propyl] [(2~{R})-3-hydroxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] hydrogen phosphate
SMILESC1(C(C(OC(C1O)OC(CO)COP(=O)(O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)O)O)O)O)CO)O)O
Canonical_SMILESOC[C@@H](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO[P@](=O)(OC[C@H](CO[P@](=O)(OC[C@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](COP(=O)(O)O)O)O)O)O)O)O)O)O)O)O
InChI1/C24H54O36P6/c25-1-19(59-24-23(34)22(33)21(32)20(2-26)60-24)13-58-66(46,47)57-12-18(31)11-56-65(44,45)55-10-17(30)9-54-64(42,43)53-8-16(29)7-52-63(40,41)51-6-15(28)5-50-62(38,39)49-4-14(27)3-48-61(35,36)37/h14-34H,1-13H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,35,36,37)/f/h35-36,38,40,42,44,46H
InChI_3D1S/C24H54O36P6/c25-1-19(59-24-23(34)22(33)21(32)20(2-26)60-24)13-58-66(46,47)57-12-18(31)11-56-65(44,45)55-10-17(30)9-54-64(42,43)53-8-16(29)7-52-63(40,41)51-6-15(28)5-50-62(38,39)49-4-14(27)3-48-61(35,36)37/h14-34H,1-13H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,35,36,37)/t14-,15-,16-,17-,18-,19+,20+,21+,22-,23+,24-/m0/s1
AuxInfo1/1/N:7,6,9,10,13,14,17,18,16,15,12,11,8,20,22,24,23,21,19,4,2,1,3,5,36,35,37,39,41,40,38,33,32,34,25,42,43,27,45,29,47,30,48,28,46,26,44,50,52,54,56,58,60,59,57,55,53,51,49,31,61,63,65,66,64,62/E:(35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47)/F:7,6,9,10,13,14,17,18,16,15,12,11,8,20,22,24,23,21,19,4,2,1,3,5,36,35,37,39,41,40,38,33,32,34,42,43,25,45,27,47,29,48,30,46,28,44,26,50,52,54,56,58,60,59,57,55,53,51,49,31,61,63,65,66,64,62/E:(35,36)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOPPPPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;;;;;;;;;s7s8;s9s10;s11s12;s13s14;s15s16;s17s18;;;;;;;s4s5;s1;s2;s3;s6;s7;s20;s21;s22;s23;s24;;;;;;;;s5s19;s9;s8;s10;s11;s13;s12;s14;s15;s17;s16;s18;d25s42s43s50;d26s44s51s53;d27s45s52s54;d28s46s55s57;d29s47s56s58;d30s48s59s60;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.6206,3.7251,0;2.4973,3.0337,0;17.0169,1.947,0;16.3255,.0704,0;5.0654,4.2189,0;5.7568,6.0956,0;13.7573,-1.1149,0;11.8807,-.4235,0;8.3249,7.2809,0;10.2016,6.5894,0;10.6954,2.1446,0;11.3868,4.0213,0;1.5589,3.3794,0;16.6712,1.0087,0;5.4111,5.1573,0;12.819,-.7692,0;9.2633,6.9351,0;11.0411,3.083,0;18.054,4.7621,0;4.0282,1.4039,0;16.5724,-2.152,0;5.5099,8.318,0;9.6583,-.6704,0;12.424,6.8363,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;-.3178,4.0708,0;17.6095,.663,0;4.4727,5.503,0;12.4733,-1.7075,0;9.609,7.8735,0;10.1028,3.4287,0;18.6467,3.478,0;16.77,4.1694,0;5.3123,1.9965,0;15.2883,-2.7447,0;6.7939,8.9106,0;9.0656,.6137,0;13.0166,5.5523,0;1.2132,2.441,0;17.3626,2.8854,0;3.4356,2.688,0;15.9797,-.868,0;4.7197,3.2806,0;14.6957,-1.4606,0;6.1025,7.0339,0;10.9423,-.0778,0;7.3866,7.6266,0;10.3497,1.2063,0;11.1399,6.2437,0;11.7326,4.9597,0;17.7083,3.8237,0;4.3739,2.3422,0;15.634,-1.8063,0;6.4482,7.9723,0;10.004,.268,0;12.0783,5.898,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7934,4.1943,0;.4477,3.2559,0;2.3244,2.5645,0;2.6701,3.5028,0;16.5477,2.1199,0;17.4861,1.7742,0;16.7946,-.1025,0;15.8563,.2432,0;4.5962,4.3918,0;5.5345,4.0461,0;5.2876,6.2685,0;6.226,5.9227,0;13.9302,-.6457,0;13.5845,-1.5841,0;11.7078,-.8926,0;12.0535,.0457,0;8.1521,6.8117,0;8.4978,7.75,0;10.3744,7.0586,0;10.0287,6.1203,0;11.1646,1.9718,0;10.2262,2.3175,0;10.9177,4.1942,0;11.856,3.8485,0;1.7318,3.8486,0;16.202,1.1815,0;5.8803,4.9844,0;12.9919,-.3,0;9.0904,6.466,0;11.5103,2.9101,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;-.4026,4.5635,0;17.9938,.9829,0;4.0885,5.1831,0;12.7932,-2.0918,0;9.2891,8.2578,0;9.7185,3.1088,0;19.0309,3.7979,0;16.3857,3.8495,0;5.3972,1.5038,0;15.6082,-3.129,0;6.4741,9.2949,0;8.6814,.2938,0;13.4009,5.8722,0;
DuplicatesChEBI178000_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178000_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178000_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178000_s0.sdf