CompChem-Database: details for selected entry

ChEBI189965_s0 (104072)

FormulaC42H66O17
MW842.97
InChIKeyYDQIRODFTJGGMP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms59
Number_Rings7
Number_Bonds131
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers20
ONatoms17
HB_Donor11
HB_Acceptor13
OpenEye_HB_Donors11
OpenEye_HB_Acceptors15
Lipinski_HB_Donors11
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP-0.02
logP-1.2415
PSA293.59
MR204.696
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-759.75044
PM7_Total_Energy_ev-11070.31655
PM7_Electronic_Energy_ev-152424.25482
PM7_Dipole_Debye8.73635
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.325
PM7_LUMO_Energy_ev0.262
PM7_COSMO_Area_square_ang673.53
PM7_COSMO_Volue_cubic_ang994.6
PM7_Electron_Affinity_ev-0.262
PM7_Ionization_Energy_ev9.325
PM7_Energy_Gap_ev9.587
PM7_Global_Hardness_ev4.7935
PM7_Global_Softness_ev0.20861583394179617
PM7_Chemical_Potential_ev-4.5315
PM7_Electronigativity_ev4.5315
PM7_Back_Donation_Energy_ev-1.198375
PM7_Electrophilicity_ev2.14191011265255
OPENEYE_Namebis[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{S},3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-2,3-dihydroxy-6~{b}-(hydroxymethyl)-4,6~{a},11,11,14~{b}-pentamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4,8~{a}-dicarboxylate
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)O)(C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)CO)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@H]([C@@]4(C)C(=O)O[C@H]4O[C@@H](CO)[C@@H]([C@@H]([C@@H]4O)O)O)O)O)[C@H]3CC(CC2)(C)C)CO)[C@H]([C@H]([C@H]1O)O)O
InChI1/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3
InChI_3D1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33-,34-,38-,39-,40+,41+,42+/m1/s1
AuxInfo1/0/N:38,39,37,36,35,1,5,6,10,11,9,8,7,12,13,41,40,42,2,14,17,26,25,15,16,21,20,19,18,23,22,24,28,27,4,3,34,33,32,31,30,29,56,55,57,47,51,50,49,48,53,52,54,44,43,46,45,59,58/E:(1,2)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s6;s9;;;s2s12;s5;s6;s13;;;s18;s19;s18;s19;s17;s20;s21;s22;s23;s2s7;s3s8s9s14;s4s16s24;s10s15s29;s13s15s16;s11s12;s31;s32;s33;s34;s34;s25;s26;s29;d3;d4;s25s27;s26s28;s17;s18;s19;s20;s21;s22;s23;s24;s40;s41;s42;s3s27;s4s28;s1;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;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:1.2334,7.5427,0;.8789,6.5969,0;.5734,3.2096,0;-4.1922,10.4342,0;.5921,8.3252,0;-2.4093,7.8173,0;-.4844,5.4628,0;.1717,4.6769,0;1.8328,4.0635,0;-1.7617,7.0373,0;2.8399,4.2407,0;2.5361,5.9863,0;-.7033,9.8722,0;1.5301,5.8136,0;-.4137,8.1592,0;-2.0477,8.7703,0;-1.3364,10.648,0;;-6.6663,12.5577,0;-.8675,.4975,0;-7.0236,11.6237,0;.8675,.4975,0;-5.6797,12.721,0;-2.3324,10.486,0;-.8675,1.5027,0;-6.3879,10.845,0;.8675,1.5027,0;-5.044,11.9423,0;-.1223,6.4269,0;1.1784,4.8517,0;-2.685,9.5448,0;-.7643,7.2077,0;-1.0563,8.9365,0;3.1894,5.204,0;-3.8227,8.2151,0;-1.4036,7.9767,0;-1.6913,9.709,0;4.7048,4.3288,0;4.3159,6.5432,0;-2.5903,1.1954,0;-7.9167,9.9934,0;.5141,5.6555,0;-.412,3.0398,0;-5.0629,9.9424,0;0,2.0104,0;-5.3948,11.0004,0;.1908,11.5024,0;1.1236,-1.3417,0;-6.6445,14.3075,0;-1.4629,-1.1481,0;-8.5256,12.5218,0;2.5912,.7997,0;-4.1534,13.577,0;-2.3115,12.2359,0;-3.5748,1.0198,0;-8.7903,9.5068,0;1.2855,6.292,0;1.2132,2.441,0;-4.1827,11.4341,0;1.7267,7.6243,0;1.028,8.5702,0;.4264,8.7969,0;-2.8396,8.0719,0;-2.7337,7.4368,0;-.9155,5.7161,0;-.8078,5.0814,0;-.2619,4.428,0;.3415,4.2066,0;1.3989,3.815,0;2.0029,3.5933,0;-2.196,6.7895,0;-1.5932,6.5665,0;2.8399,3.7407,0;3.3323,4.1542,0;2.9698,6.235,0;2.3668,6.4568,0;-.2734,9.6169,0;-.377,10.251,0;1.8504,5.4297,0;-.0952,7.7738,0;-1.8725,9.2386,0;-1.5011,11.1201,0;-.321,-.3833,0;-7.1574,12.6516,0;-1.36,.5838,0;-7.3505,11.2453,0;1.0376,.0273,0;-5.8453,13.1927,0;-2.8239,10.5781,0;-1.0404,1.9719,0;-6.2251,10.3723,0;1.3597,1.4149,0;-4.7182,12.3216,0;-4.2026,8.5401,0;-4.1477,7.8352,0;-3.4428,7.89,0;-1.0191,8.2963,0;-1.7881,7.6571,0;-1.7232,8.3612,0;-1.3051,10.0265,0;-2.0776,9.3914,0;-2.0089,10.0952,0;4.4548,3.8958,0;4.9549,4.7618,0;5.1378,4.0788,0;4.6985,6.2213,0;3.9333,6.865,0;4.6377,6.9258,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.16,10.4303,0;-7.6734,9.5566,0;.8323,5.2699,0;.1285,5.3373,0;.1976,12.0024,0;.9521,-1.8113,0;-7.0744,14.5629,0;-1.9551,-1.2359,0;-8.9624,12.2785,0;2.9122,.4164,0;-4.1472,14.077,0;-2.7415,12.491,0;-3.7449,.5497,0;-9.2195,9.7635,0;1.2027,6.7851,0;
DuplicatesChEBI189965_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189965_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189965_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189965_s0.sdf