CompChem-Database: details for selected entry

ChEBI2987 (954)

FormulaC32H50O8
MW562.74
InChIKeyJGUYJMIAKPTIAH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms90
Number_Heavy_Atoms40
Number_Rings5
Number_Bonds94
Rotat_Bonds17
Unbranched_Chain11
Chiral_Centers10
ONatoms8
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations1
XLogP30
XLogP3.37
logP3.6131
PSA136.82
MR152.003
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-332.95952
PM7_Total_Energy_ev-6966.97186
PM7_Electronic_Energy_ev-80096.43133
PM7_Dipole_Debye6.70258
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.001
PM7_LUMO_Energy_ev-0.997
PM7_COSMO_Area_square_ang518.34
PM7_COSMO_Volue_cubic_ang729.14
PM7_Electron_Affinity_ev0.997
PM7_Ionization_Energy_ev10.001
PM7_Energy_Gap_ev9.004
PM7_Global_Hardness_ev4.502
PM7_Global_Softness_ev0.22212350066637052
PM7_Chemical_Potential_ev-5.499
PM7_Electronigativity_ev5.499
PM7_Back_Donation_Energy_ev-1.1255
PM7_Electrophilicity_ev3.358396379386939
OPENEYE_Name[(1~{R},2~{S},4~{R},5~{S},6~{S},10~{S},11~{R},12~{R},14~{S},16~{R})-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl] dodecanoate
SMILESC1=C(C(=O)C2(C1C3(C(C4C(C4(C)C)(CC3C)OC(=O)CCCCCCCCCCC)C5C(C2O)(O5)CO)O)O)C
Canonical_SMILESCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O
InChI1/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3
InChI_3D1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1
AuxInfo1/0/N:21,17,18,19,20,24,26,28,30,32,31,29,27,25,22,1,5,23,2,9,6,4,7,8,3,10,11,15,16,13,14,12,39,34,33,36,38,37,40,35/E:(4,5)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;;s7;s5;s7;;s3s6s11;s5s8;s6s7s9;s8s13;s10s11;s2;s9;s15;s15;;s4;s16;s21;s22;s24;s25;s26;s27;s28;s29;s30s31;d3;d4;s10s16;s11;s12;s14;s23;s4s13;s1;s5;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;/rC:;-.309,.9511,0;.5,1.5388,0;1.3274,-4.8126,0;1.3956,-2.5597,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;3.2379,-.2014,0;2.2452,1.3024,0;1.309,.9511,0;2.3916,-2.6493,0;1.5509,-.8346,0;3.3876,-2.7389,0;3.1037,.7895,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.5358,-4.4826,0;.3414,-15.7683,0;1.2377,-5.8086,0;3.8865,2.3547,0;.431,-14.7723,0;1.1481,-6.8046,0;.5206,-13.7764,0;1.0585,-7.8005,0;.6103,-12.7804,0;.9688,-8.7965,0;.6999,-11.7844,0;.8792,-9.7925,0;.7896,-10.7884,0;.5,2.5388,0;.5097,-4.237,0;4.029,.4103,0;1.6944,2.137,0;2.0318,.26,0;1.9713,-1.7419,0;4.3338,3.2491,0;2.2347,-4.3922,0;-.2939,-.4045,0;1.438,-3.0579,0;.9124,-2.6879,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;3.5725,-.573,0;2.5908,1.6638,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.175,-3.0628,0;-.7465,-2.2422,0;-.871,-2.9382,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;4.034,-4.4403,0;3.0376,-4.525,0;3.5781,-4.9808,0;.8394,-15.8131,0;-.1566,-15.7235,0;.2965,-16.2663,0;.7398,-5.7638,0;1.7357,-5.8534,0;3.4393,2.5784,0;4.3337,2.131,0;.929,-14.8172,0;-.067,-14.7275,0;.6501,-6.7597,0;1.6461,-6.8494,0;1.0186,-13.8212,0;.0227,-13.7316,0;.5605,-7.7557,0;1.5565,-7.8453,0;1.1083,-12.8252,0;.1123,-12.7356,0;.4708,-8.7517,0;1.4668,-8.8413,0;1.1979,-11.8292,0;.2019,-11.7396,0;.3812,-9.7477,0;1.3772,-9.8373,0;1.2875,-10.8333,0;.2916,-10.7436,0;1.918,2.5842,0;2.5117,.4002,0;2.4692,-1.7867,0;4.0584,3.6664,0;
DuplicatesChEBI2987
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2987.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2987.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2987.sdf