CompChem-Database: details for selected entry

ChEBI182886_s0 (97814)

FormulaC42H68O13
MW780.99
InChIKeyWRYJYFCCMSVEPQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms55
Number_Rings7
Number_Bonds129
Rotat_Bonds16
Unbranched_Chain2
Chiral_Centers19
ONatoms13
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP2.46
logP1.6806
PSA218.99
MR201.498
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-571.21391
PM7_Total_Energy_ev-9915.13454
PM7_Electronic_Energy_ev-131816.84137
PM7_Dipole_Debye3.80729
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.488
PM7_LUMO_Energy_ev0.49
PM7_COSMO_Area_square_ang678.99
PM7_COSMO_Volue_cubic_ang964.24
PM7_Electron_Affinity_ev-0.49
PM7_Ionization_Energy_ev8.488
PM7_Energy_Gap_ev8.978
PM7_Global_Hardness_ev4.489
PM7_Global_Softness_ev0.2227667631989307
PM7_Chemical_Potential_ev-3.999
PM7_Electronigativity_ev3.999
PM7_Back_Donation_Energy_ev-1.12225
PM7_Electrophilicity_ev1.7812431499220316
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{R},14~{a}~{S},14~{b}~{S})-8-hydroxy-4,8~{a}-bis(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,14~{a}-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1=CC2C3(CCC(C(C3CCC2(C4(C1=C5CC(CCC5(C(C4)O)CO)(C)C)C)C)(C)CO)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)CO)O)O)O)O)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]([C@@H]2O)C)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@H]3C=CC3=C4CC(C)(C)CC[C@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3
InChI_3D1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,38-,39+,40+,41+,42-/m0/s1
AuxInfo1/0/N:33,37,38,35,39,36,34,1,2,6,7,10,9,11,8,5,12,40,42,41,23,3,4,24,14,13,16,15,20,19,17,21,22,18,25,26,31,29,32,30,27,28,51,53,52,45,48,47,46,49,50,43,44,54,55/E:(2,3)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;;;s6;s7;s8;;s2;s6;s7;s12;;;s17;s18;s17;s18;s20;s19;s21;s22;s3s12;s4s8s16;s10s13s14;s9s13s27;s5s11;s14s15;s23;s27;s29;s30;s31;s31;s32;s24;s28;s32;s23s26;s24s25;s16;s17;s19;s20;s21;s22;s40;s41;s42;s15s26;s18s25;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-6.1531,6.5213,0;-5.157,6.3451,0;-6.5,7.47,0;-7.5043,7.6403,0;-8.1553,6.8542,0;-3.2099,8.685,0;-2.1807,5.838,0;-8.8737,8.7715,0;-4.2093,8.8553,0;-3.1664,6.0145,0;-9.5225,7.9811,0;-6.2039,9.2184,0;-4.5017,7.126,0;-2.8637,7.7263,0;-1.5304,6.6096,0;-7.2136,9.3876,0;;1.5589,3.3794,0;-.8675,.4975,0;2.2077,4.1404,0;.8675,.4975,0;.5744,3.555,0;1.8685,5.0867,0;-.8675,1.5027,0;.8675,1.5027,0;.2353,4.5013,0;-5.8509,8.251,0;-7.8638,8.5994,0;-3.5079,6.9545,0;-4.8552,8.0764,0;-9.1605,7.0225,0;-1.8756,7.5535,0;1.884,6.8366,0;-5.5062,7.3123,0;-3.8528,7.8931,0;-5.4593,9.7188,0;-10.8805,6.6999,0;-9.1434,5.2726,0;-.1527,7.86,0;-2.5903,1.1954,0;-8.4739,10.2395,0;-1.8781,9.3035,0;.8806,5.2719,0;0,2.0104,0;-6.6291,11.0371,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;3.3234,2.7922,0;2.5912,.7997,0;-.411,3.3852,0;-3.5748,1.0198,0;-8.8226,11.1768,0;-1.8796,10.3035,0;-.4068,5.2679,0;1.2132,2.441,0;-6.4744,6.1382,0;-4.9861,5.8752,0;-8.3226,6.383,0;-7.7205,6.6074,0;-2.7175,8.7719,0;-3.2114,9.185,0;-2.3529,5.3686,0;-1.7483,5.587,0;-8.7061,9.2426,0;-9.3089,9.0175,0;-4.041,9.3261,0;-4.6437,9.1028,0;-3.6589,5.9284,0;-3.1674,5.5145,0;-9.8482,8.3606,0;-9.9526,7.7261,0;-5.7118,9.3069,0;-6.2068,9.7184,0;-4.3298,6.6565,0;-2.6917,7.2568,0;-1.0974,6.8597,0;-7.6487,9.6339,0;-.321,-.3833,0;1.9905,3.1268,0;-1.36,.5838,0;2.6422,4.3879,0;1.0376,.0273,0;.573,3.055,0;2.3615,5.1701,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.1985,4.2525,0;2.384,6.8322,0;1.384,6.841,0;1.8884,7.3366,0;-5.9755,7.1399,0;-5.0368,7.4846,0;-5.3338,6.8429,0;-4.3221,7.7207,0;-3.3835,8.0656,0;-4.0253,8.3624,0;-4.99,9.8914,0;-5.9285,9.5462,0;-5.6319,10.1881,0;-10.9727,7.1913,0;-10.7883,6.2084,0;-11.3719,6.6077,0;-9.6434,5.2677,0;-8.6434,5.2775,0;-9.1385,4.7726,0;-.0651,7.3677,0;-.2402,8.3522,0;.3396,7.9475,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.0053,10.4139,0;-8.9426,10.0652,0;-1.3781,9.3042,0;-2.3781,9.3027,0;-6.9537,11.4174,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.8164,2.8756,0;2.9122,.4164,0;-.5839,2.9161,0;-3.7449,.5497,0;-8.5039,11.5621,0;-1.4469,10.5541,0;
DuplicatesChEBI182886_s0;ChEBI183954
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182886_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182886_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182886_s0.sdf