CompChem-Database: details for selected entry

ChEBI185871_s0 (100455)

FormulaC46H76O18
MW917.1
InChIKeyRDSYZBZVCGNHLV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms64
Number_Rings7
Number_Bonds146
Rotat_Bonds23
Unbranched_Chain3
Chiral_Centers22
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP0.41
logP-0.5972
PSA294.98
MR226.49
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-831.64837
PM7_Total_Energy_ev-11992.51536
PM7_Electronic_Energy_ev-167095.28935
PM7_Dipole_Debye2.51775
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.856
PM7_LUMO_Energy_ev0.728
PM7_COSMO_Area_square_ang754.19
PM7_COSMO_Volue_cubic_ang1096.68
PM7_Electron_Affinity_ev-0.728
PM7_Ionization_Energy_ev9.856
PM7_Energy_Gap_ev10.584
PM7_Global_Hardness_ev5.292
PM7_Global_Softness_ev0.1889644746787604
PM7_Chemical_Potential_ev-4.564
PM7_Electronigativity_ev4.564
PM7_Back_Donation_Energy_ev-1.323
PM7_Electrophilicity_ev1.968074074074074
OPENEYE_Name(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{R},17~{S})-17-[(~{E},1~{S})-1,5-dihydroxy-1,5-dimethyl-hex-3-enyl]-4,4,8,10-tetramethyl-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-14-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC1(=O)CC2(C(C1C(C)(CC=CC(C)(C)O)O)CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)C)C)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O
Canonical_SMILESO[C@@H]1[C@H](O)[C@@H](OC[C@]23CC(=O)[C@@H]([C@H]2CC[C@H]2[C@]3(C)CC[C@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@](C/C=C/C(O)(C)C)(O)C)O[C@H]([C@@H]1O)CO[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3
InChI_3D1S/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3/b13-8+/t22-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,43-,44+,45+,46-/m1/s1
AuxInfo1/0/N:39,40,37,38,35,36,41,2,5,6,7,8,3,42,10,9,4,12,11,43,44,14,1,19,18,27,16,15,17,13,21,20,23,22,25,24,26,29,28,30,45,34,32,33,46,31,47,52,51,54,53,56,55,58,57,59,60,61,49,48,63,64,50,62/E:(1,2)(3,4)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s5;;;s7;s8;;;s1;s5s13;s6;s7;s8;s11;s12;s18;s19;;s22;s20;s21;s22;s23;s24;s25;s26;s4s14;s10s15s16;s9s15s31;s16s17;s32;s33;s34;s34;;;;s2;s27;s31;s3s39s40;s13s41s42;d1;s11s28;s12s29;s27s30;s18;s19;s20;s21;s22;s23;s24;s25;s26;s45;s46;s17s28;s29s43;s30s44;s2;s3;s4;s4;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;s27;s28;s29;s30;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:8.185,7.2672,0;7.7308,10.4087,0;7.5607,11.3941,0;8.1778,6.2571,0;5.5695,7.7901,0;4.689,7.2912,0;4.6782,4.2727,0;2.0834,5.7925,0;5.5523,4.7687,0;2.9543,6.2953,0;-.8675,1.5027,0;12.6595,.4469,0;7.3139,7.784,0;6.4412,7.2796,0;4.6876,6.2839,0;3.8146,4.7767,0;2.0775,4.7869,0;-.8675,.4975,0;13.6616,.5251,0;;14.0901,1.4287,0;7.9043,1.7854,0;8.8165,2.1951,0;.8675,.4975,0;13.5266,2.2548,0;7.09,2.3659,0;8.9155,3.1954,0;.8675,1.5027,0;12.5245,2.1766,0;7.1889,3.3662,0;6.434,6.2697,0;3.8192,5.7823,0;5.5593,5.7735,0;2.9425,4.2841,0;4.6841,5.2804,0;5.5661,6.7735,0;4.0575,2.9353,0;2.2957,3.5214,0;8.9691,11.2657,0;7.6891,12.8025,0;5.554,9.8971,0;6.9624,9.7687,0;10.5997,2.72,0;6.6856,5.3019,0;8.3291,12.0341,0;6.194,9.1287,0;9.0558,7.7589,0;0,2.0104,0;12.0858,1.2723,0;8.1022,3.786,0;-1.4629,-1.1481,0;15.3486,.0596,0;1.1236,-1.3417,0;15.3403,2.6532,0;6.654,.5609,0;9.247,.4988,0;2.5912,.7997,0;13.0912,3.9498,0;6.1268,2.6347,0;9.0975,12.6741,0;5.4256,8.4887,0;1.4725,3.1448,0;11.5621,2.4483,0;6.9373,4.334,0;8.2,10.2359,0;7.0915,11.5668,0;8.6777,6.2535,0;8.1742,5.7571,0;5.251,8.1755,0;5.8935,8.1709,0;4.1963,7.2061,0;4.5207,7.762,0;4.9971,3.8876,0;4.3547,3.8914,0;1.5907,5.7076,0;1.9133,6.2627,0;6.0453,4.8521,0;5.7199,4.2977,0;2.6344,6.6795,0;3.2787,6.6757,0;-1.3597,1.4149,0;-1.0404,1.9719,0;12.7853,-.037,0;12.2052,.2381,0;7.6383,8.1645,0;6.8734,7.0282,0;4.2547,6.5341,0;3.3833,5.0297,0;1.5855,4.8761,0;-1.36,.5838,0;13.6138,.0274,0;-.321,-.3833,0;14.4973,1.1385,0;8.186,1.3723,0;9.3151,2.2325,0;1.0376,.0273,0;13.9821,2.461,0;6.8744,1.9148,0;9.1337,3.6453,0;1.3597,1.4149,0;12.5737,2.6742,0;6.6904,3.3273,0;4.4332,4.8479,0;4.9351,5.7128,0;5.1166,5.0294,0;5.0661,6.7769,0;6.0661,6.7701,0;5.5695,7.2735,0;4.4429,3.2539,0;3.6722,2.6168,0;4.3761,2.55,0;2.6771,3.198,0;1.9144,3.8447,0;1.9724,3.14,0;8.5849,10.9457,0;9.3533,11.5857,0;9.2891,10.8815,0;8.0733,13.1225,0;7.305,12.4825,0;7.3692,13.1867,0;5.9382,10.2171,0;5.234,10.2813,0;5.1698,9.5771,0;7.2824,9.3845,0;6.6424,10.1529,0;10.7355,3.2012,0;10.4639,2.2388,0;7.1696,5.4277,0;6.2017,5.176,0;-1.9551,-1.2359,0;15.4744,-.4243,0;.9521,-1.8113,0;15.8219,2.5188,0;6.7784,.0766,0;9.7282,.363,0;2.9122,.4164,0;13.4484,4.2997,0;5.7696,2.2849,0;9.5667,12.5013,0;4.9564,8.6615,0;
DuplicatesChEBI185871_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185871_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185871_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185871_s0.sdf