CompChem-Database: details for selected entry

ChEBI186664_s0 (101167)

FormulaC53H88O7
MW837.27
InChIKeyLXSBBLIERRVBAO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms60
Number_Rings5
Number_Bonds152
Rotat_Bonds28
Unbranched_Chain19
Chiral_Centers13
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP12.75
logP12.1335
PSA105.45
MR250.839
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-400.13514
PM7_Total_Energy_ev-9767.16404
PM7_Electronic_Energy_ev-145455.05767
PM7_Dipole_Debye2.90219
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.179
PM7_LUMO_Energy_ev0.92
PM7_COSMO_Area_square_ang768.32
PM7_COSMO_Volue_cubic_ang1196.45
PM7_Electron_Affinity_ev-0.92
PM7_Ionization_Energy_ev9.179
PM7_Energy_Gap_ev10.099
PM7_Global_Hardness_ev5.0495
PM7_Global_Softness_ev0.19803940984255866
PM7_Chemical_Potential_ev-4.1295
PM7_Electronigativity_ev4.1295
PM7_Back_Donation_Energy_ev-1.262375
PM7_Electrophilicity_ev1.6885602782453708
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{S},8~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC5C(C(C(C(O5)COC(=O)CCCCCCCCCC=CCC=CCC=CCC)O)O)O
Canonical_SMILESCC/C=CC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@@H]4CC[C@@H]3[C@@H](CCCC(C)C)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C53H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h8-9,11-12,14-15,28,38-39,41-46,48-51,55-57H,7,10,13,16-27,29-37H2,1-6H3
InChI_3D1S/C53H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h8-9,11-12,14-15,28,38-39,41-46,48-51,55-57H,7,10,13,16-27,29-37H2,1-6H3/b9-8-,12-11-,15-14-/t39-,41+,42-,43-,44-,45-,46+,48-,49+,50+,51-,52+,53-/m1/s1
AuxInfo1/0/N:32,34,35,33,30,31,38,7,5,36,3,4,37,6,8,39,42,44,46,48,47,45,43,49,51,50,40,1,10,14,12,15,13,16,17,11,41,53,52,2,22,18,21,20,19,26,9,24,23,25,27,28,29,54,57,56,58,59,60,55/E:(2,3)/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;;s1;s2;;;s12;;s15;s13;s10;s13s18;s12s18;s14;s11s15;;s23;s23;s24;s25;s2s16s19;s17s20s21;s28;s29;;;;;s3s5;s4s6;s7s32;s8;s9;s26;s39;s40;s42;s43;s44;s45;s46s47;;s49;s49;s21s33s50;s34s35s51;d9;s26s27;s23;s24;s25;s9s41;s22s27;s1;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;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;s49;s50;s50;s51;s51;s52;s53;s56;s57;s58;/rC:-.4945,5.3792,0;.4897,5.2024,0;-5.6727,17.0501,0;-6.3125,16.2816,0;-6.3642,18.9268,0;-5.6211,14.4049,0;-5.7244,19.6954,0;-6.2608,13.6363,0;-2.8037,4.2529,0;-.8377,6.3237,0;.8338,4.2617,0;-1.87,9.1597,0;1.4557,7.6831,0;-1.2202,9.9331,0;2.4661,4.8522,0;2.1296,5.7998,0;1.1094,8.6341,0;-.1912,7.0929,0;.8033,6.9157,0;-.5349,8.038,0;-.222,9.7612,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;.1149,8.8112,0;1.4809,5.031,0;-.8692,8.9893,0;-3.7534,19.3558,0;1.3332,11.0434,0;5.6143,9.7504,0;6.4303,10.9054,0;-6.0184,17.9885,0;-5.9668,15.3432,0;-4.7389,19.5256,0;-5.9151,12.698,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-5.5694,11.7596,0;-3.4951,6.1296,0;-5.2237,10.8213,0;-3.8408,7.0679,0;-4.878,9.8829,0;-4.1866,8.0063,0;-4.5323,8.9446,0;3.4737,10.3969,0;2.4882,10.2274,0;4.4593,10.5664,0;1.5027,10.0578,0;5.4448,10.7359,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.8166,4.9967,0;-5.18,16.9652,0;-6.8052,16.3664,0;-6.8569,19.0117,0;-5.1283,14.32,0;-5.8972,20.1645,0;-6.7536,13.7212,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;-1.0503,10.4033,0;-1.6534,10.1827,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;1.6018,8.7207,0;1.1099,9.1341,0;.1306,7.4756,0;.48,6.5342,0;-.9446,7.7514,0;-.222,10.2612,0;2.2505,3.8319,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;-3.8383,18.8631,0;-3.6685,19.8486,0;-3.2607,19.2709,0;1.8259,11.1281,0;.8404,10.9586,0;1.2484,11.5361,0;5.1215,9.6656,0;6.1071,9.8351,0;5.6991,9.2576,0;6.3456,11.3982,0;6.5151,10.4126,0;6.9231,10.9901,0;-6.4876,17.8156,0;-5.5493,18.1613,0;-5.4976,15.5161,0;-6.436,15.1704,0;-4.8238,19.0329,0;-4.654,20.0183,0;-5.446,12.8708,0;-6.3843,12.5251,0;-3.6186,5.0184,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.1002,11.9325,0;-6.0386,11.5868,0;-3.9643,5.9567,0;-3.026,6.3024,0;-4.7545,10.9941,0;-5.6929,10.6484,0;-4.31,6.8951,0;-3.3717,7.2408,0;-4.4088,10.0558,0;-5.3472,9.7101,0;-4.6557,7.8334,0;-3.7174,8.1791,0;-4.0631,9.1175,0;-5.0014,8.7717,0;3.5585,9.9041,0;3.389,10.8896,0;2.4035,10.7201,0;2.573,9.7346,0;4.544,10.0736,0;4.3745,11.0591,0;1.5874,9.5651,0;5.36,11.2286,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
DuplicatesChEBI186664_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186664_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186664_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186664_s0.sdf