CompChem-Database: details for selected entry

ChEBI185988_s0 (100563)

FormulaC42H70O14
MW799.01
InChIKeyORJZPSXCNAQWIV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms56
Number_Rings7
Number_Bonds132
Rotat_Bonds16
Unbranched_Chain2
Chiral_Centers22
ONatoms14
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors14
Lipinski_HB_Donors9
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP2.73
logP1.4838
PSA228.22
MR203.653
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-638.18892
PM7_Total_Energy_ev-10238.32367
PM7_Electronic_Energy_ev-134319.79295
PM7_Dipole_Debye3.60502
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.369
PM7_LUMO_Energy_ev1.109
PM7_COSMO_Area_square_ang714.72
PM7_COSMO_Volue_cubic_ang975.95
PM7_Electron_Affinity_ev-1.109
PM7_Ionization_Energy_ev9.369
PM7_Energy_Gap_ev10.478
PM7_Global_Hardness_ev5.239
PM7_Global_Softness_ev0.19087612139721322
PM7_Chemical_Potential_ev-4.13
PM7_Electronigativity_ev4.13
PM7_Back_Donation_Energy_ev-1.30975
PM7_Electrophilicity_ev1.627877457530063
OPENEYE_Name(1~{R},2~{R},3~{S},4~{R},6~{R},7~{S},8~{R},9~{S},12~{R},13~{S},16~{R},18~{S})-1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-16-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-3,4,7-triol
SMILESC(=C(C)C)CC1C(C2C3CCC4C5(CCC(C(C5CCC4(C3(C(C2(O1)O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)O)C)(C)O
Canonical_SMILESCC(=CC[C@H]1O[C@@]2([C@@H]([C@]1(C)O)[C@H]1[C@]([C@@H]2O)(C)[C@]2(C)CC[C@H]3[C@@]([C@H]2CC1)(C)CC[C@H](C3(C)C)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)C
InChI1/C42H70O14/c1-19(2)10-13-26-41(9,50)33-21-11-12-24-38(6)16-15-25(37(4,5)23(38)14-17-39(24,7)40(21,8)36(49)42(33,51)56-26)55-35-32(48)30(46)28(44)22(54-35)18-52-34-31(47)29(45)27(43)20(3)53-34/h10,20-36,43-51H,11-18H2,1-9H3
InChI_3D1S/C42H70O14/c1-19(2)10-13-26-41(9,50)33-21-11-12-24-38(6)16-15-25(37(4,5)23(38)14-17-39(24,7)40(21,8)36(49)42(33,51)56-26)55-35-32(48)30(46)28(44)22(54-35)18-52-34-31(47)29(45)27(43)20(3)53-34/h10,20-36,43-51H,11-18H2,1-9H3/t20-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33+,34-,35+,36-,38+,39+,40-,41+,42+/m0/s1
AuxInfo1/0/N:32,33,34,38,39,35,36,37,40,1,3,4,41,5,6,8,7,42,2,21,9,22,11,10,13,23,16,17,14,15,19,18,12,25,24,20,29,26,27,28,30,31,48,49,46,47,51,50,52,53,54,56,43,44,55,45/E:(1,2)(4,5)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;s3;s4;s5;s9;s6;;;s14;s15;s15;s14;;s16;s17;;s18;s19;s8s10s11;s7s10;s9s20s27;s11s13;s12s23;s12s20;s2;s2;s21;s26;s27;s28;s29;s29;s30;s1s23;s22;s21s25;s22s24;s23s31;s14;s15;s16;s17;s18;s19;s20;s30;s31;s13s24;s25s42;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:7.4321,6.031,0;6.689,6.7001,0;3.4743,3.0237,0;2.5967,2.5197,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;4.3442,2.5202,0;2.6012,1.5124,0;1.7371,0,0;5.3053,2.836,0;;-6.8861,-5.3807,0;-4.4438,.4801,0;-6.026,-5.8909,0;-4.4497,-.5199,0;-3.5777,.9801,0;-6.8801,-4.3807,0;5.311,1.1991,0;-5.151,-5.396,0;-3.5806,-1.0251,0;6.8602,3.3411,0;-2.7087,.4749,0;-6.0052,-3.8859,0;1.7358,1.0056,0;3.4759,1.0071,0;4.3477,1.5085,0;.8679,-.4977,0;5.8993,3.6533,0;5.899,2.0186,0;6.897,7.6783,0;5.7379,6.3912,0;-3.4239,-5.1142,0;.8686,.5076,0;2.6095,.5077,0;4.5321,-.2318,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.0333,4.1534,0;7.2241,5.0528,0;-4.7121,-2.3601,0;-5.1362,-4.391,0;-2.7057,-.5303,0;6.86,2.3306,0;-8.6071,-5.0633,0;-5.0391,2.1257,0;-7.1653,-7.2193,0;-6.1716,-.2076,0;-2.4502,2.3184,0;-7.4657,-2.7316,0;6.831,.3318,0;6.3061,4.5668,0;6.4891,1.2113,0;-1.7237,.3022,0;-5.3586,-3.123,0;7.9076,6.1855,0;3.1536,3.4073,0;3.7963,3.4062,0;2.1045,2.4318,0;2.4257,2.9896,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;3.9115,2.2697,0;3.0337,1.7633,0;1.3044,.2505,0;5.8053,2.8359,0;-.1701,-.4702,0;-7.0617,-5.8489,0;-4.9365,.3952,0;-5.7084,-6.2771,0;-4.6225,-.9891,0;-3.8987,1.3634,0;-7.3731,-4.4641,0;5.1096,.7415,0;-4.9851,-5.8677,0;-3.2619,-1.4103,0;7.3575,3.2888,0;-2.5372,.9446,0;-6.3239,-3.5006,0;7.386,7.5743,0;6.4079,7.7823,0;7.001,8.1673,0;5.5834,6.8667,0;5.8924,5.9156,0;5.2624,6.2367,0;-3.3434,-5.6077,0;-3.5044,-4.6207,0;-2.9304,-5.0337,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;2.3598,.9409,0;2.8592,.0745,0;2.1764,.258,0;5.0293,-.1791,0;4.0349,-.2844,0;4.5848,-.729,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.3744,-1.519,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;4.7833,3.7204,0;5.2834,4.5864,0;4.6003,4.4034,0;6.7351,5.1568,0;7.7132,4.9489,0;-5.0935,-2.0368,0;-4.3307,-2.6834,0;-8.9315,-5.4437,0;-5.5313,2.2135,0;-6.9993,-7.6909,0;-6.4948,-.5891,0;-2.6203,2.7886,0;-7.9574,-2.6409,0;6.8335,-.1682,0;6.0122,4.9713,0;6.9862,1.2649,0;
DuplicatesChEBI185988_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185988_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185988_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185988_s0.sdf