CompChem-Database: details for selected entry

ChEBI185265_s0 (99908)

FormulaC48H78O17
MW927.13
InChIKeyNOVVFAYZUXDXOX-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds150
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers23
ONatoms17
HB_Donor10
HB_Acceptor11
OpenEye_HB_Donors10
OpenEye_HB_Acceptors16
Lipinski_HB_Donors10
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP2.8
logP1.7338
PSA274.75
MR232.642
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-771.16467
PM7_Total_Energy_ev-11969.6559
PM7_Electronic_Energy_ev-162486.23641
PM7_Dipole_Debye9.2618
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.966
PM7_LUMO_Energy_ev0.593
PM7_COSMO_Area_square_ang802.31
PM7_COSMO_Volue_cubic_ang1134.01
PM7_Electron_Affinity_ev-0.593
PM7_Ionization_Energy_ev8.966
PM7_Energy_Gap_ev9.559
PM7_Global_Hardness_ev4.7795
PM7_Global_Softness_ev0.20922690658018622
PM7_Chemical_Potential_ev-4.1865
PM7_Electronigativity_ev4.1865
PM7_Back_Donation_Energy_ev-1.194875
PM7_Electrophilicity_ev1.833537216236008
OPENEYE_Name(4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-10-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@H]4CC=C4[C@@]3(C)CC[C@]3([C@@H]4CC(C)(C)CC3)C(=O)O)C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI1/C48H78O17/c1-22-30(50)32(52)35(55)40(61-22)65-38-25(20-49)62-39(37(57)34(38)54)60-21-26-31(51)33(53)36(56)41(63-26)64-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)/f/h58H
InChI_3D1S/C48H78O17/c1-22-30(50)32(52)35(55)40(61-22)65-38-25(20-49)62-39(37(57)34(38)54)60-21-26-31(51)33(53)36(56)41(63-26)64-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,24+,25-,26-,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,45-,46+,47+,48+/m0/s1
AuxInfo1/1/N:39,43,44,45,46,41,40,42,1,4,5,6,11,10,12,7,9,8,13,48,47,27,2,14,29,28,16,15,17,21,22,18,19,20,24,25,26,23,32,30,31,3,37,38,35,33,36,34,62,57,58,54,55,56,59,60,61,49,53,65,50,52,51,63,64/E:(2,3)(4,5)(58,59)/F:39,43,44,45,46,41,40,42,1,4,5,6,11,10,12,7,9,8,13,48,47,27,2,14,29,28,16,15,17,21,22,18,19,20,24,25,26,23,32,30,31,3,37,38,35,33,36,34,62,57,58,54,55,56,59,60,61,53,49,65,50,52,51,63,64/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;;;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2s7;s3s8s9s14;s11s15s16;s10s15s33;s12s13;s16s17;s27;s33;s35;s36;s37;s37;s38;s38;s28;s29;d3;s27s30;s28s31;s29s32;s3;s18;s19;s20;s21;s22;s24;s25;s26;s48;s17s31;s23s30;s32s47;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:-.5967,12.1955,0;-.9295,13.1491,0;-2.8624,15.9475,0;.3968,12.0045,0;2.3781,14.3155,0;3.3652,11.4537,0;-.6077,14.893,0;-1.6148,15.0771,0;-3.2838,14.4855,0;1.3814,14.5005,0;2.3823,11.6447,0;-3.9442,13.7048,0;-2.5937,12.5578,0;-1.9312,13.3343,0;1.0635,12.7758,0;2.7102,13.3518,0;4.0269,12.2156,0;;6.6111,8.5687,0;2.6828,3.5806,0;-.8675,.4975,0;5.7407,8.0764,0;1.8182,4.0831,0;.8675,.4975,0;6.6258,9.5687,0;3.5532,4.073,0;-.8675,1.5027,0;4.8761,8.5892,0;1.8241,5.0883,0;.8675,1.5027,0;5.7613,10.0815,0;3.5591,5.0781,0;-.269,13.9205,0;-2.2765,14.2985,0;2.0547,12.5896,0;.724,13.7313,0;-3.5963,12.7409,0;3.6956,13.1645,0;-1.4725,3.1448,0;.0618,12.9768,0;3.037,12.4025,0;1.7074,13.5494,0;-5.3209,12.4437,0;-3.605,10.991,0;5.4229,13.4456,0;3.7188,14.9143,0;4.2615,6.9507,0;1.2288,6.7339,0;-3.8459,16.1287,0;0,2.0104,0;4.882,9.5944,0;2.6946,5.5909,0;-2.2138,16.7086,0;1.1236,-1.3417,0;8.3383,8.8507,0;3.7985,2.2323,0;-1.4629,-1.1481,0;6.8523,6.7249,0;2.5912,.7997,0;7.2453,11.2054,0;5.2786,4.365,0;.8886,7.6743,0;5.1306,10.8575,0;1.2132,2.441,0;3.9103,6.0144,0;-.9235,11.8171,0;.2187,11.5373,0;.826,11.7481,0;2.8717,14.3952,0;2.384,14.8155,0;3.1861,10.9869,0;3.7939,11.1963,0;-.1143,14.9742,0;-.6033,15.393,0;-1.4409,15.5458,0;-2.0462,15.3298,0;-3.1093,14.954,0;-3.7153,14.7379,0;1.5566,14.9688,0;.9506,14.7544,0;1.8885,11.5658,0;2.3739,11.1448,0;-4.2642,14.089,0;-4.378,13.4561,0;-2.7679,12.0892,0;-2.1626,12.3046,0;-1.6072,13.7151,0;1.2284,12.3038,0;2.8752,12.8799,0;4.4635,12.4593,0;-.321,-.3833,0;6.7771,8.0971,0;2.3595,3.1991,0;-1.36,.5838,0;5.4152,7.6969,0;1.3262,4.1724,0;1.0376,.0273,0;7.117,9.4751,0;3.7205,3.6018,0;-1.3597,1.4149,0;4.3844,8.6799,0;1.3314,5.0034,0;1.3597,1.4149,0;6.0879,10.4601,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-.41,12.8114,0;.5337,13.1422,0;.2273,12.5049,0;2.9434,11.9113,0;3.1306,12.8936,0;3.5282,12.3089,0;1.6164,13.0577,0;1.7983,14.0411,0;2.199,13.4585,0;-5.4058,12.9364,0;-5.236,11.9509,0;-5.8136,12.3587,0;-3.105,10.9885,0;-4.105,10.9934,0;-3.6075,10.491,0;5.5032,12.952,0;5.3425,13.9391,0;5.9164,13.5259,0;4.2188,14.9077,0;3.2189,14.921,0;3.7255,15.4143,0;4.7297,6.7751,0;3.7934,7.1263,0;.7586,6.5638,0;1.6989,6.904,0;-2.3812,17.1797,0;.9521,-1.8113,0;8.6548,8.4636,0;3.6242,1.7637,0;-1.9551,-1.2359,0;6.6767,6.2567,0;2.9122,.4164,0;7.7387,11.2859,0;5.5974,3.9798,0;.3963,7.7621,0;
DuplicatesChEBI185265_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185265_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185265_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185265_s0.sdf