CompChem-Database: details for selected entry

ChEBI182814_s0 (97772)

FormulaC44H68O14
MW821.01
InChIKeyQCKCJABEPSOSMR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms58
Number_Rings8
Number_Bonds133
Rotat_Bonds15
Unbranched_Chain2
Chiral_Centers22
ONatoms14
HB_Donor6
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors13
Lipinski_HB_Donors6
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP3.21
logP2.8778
PSA203.06
MR210.046
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-631.36946
PM7_Total_Energy_ev-10457.60075
PM7_Electronic_Energy_ev-141034.58974
PM7_Dipole_Debye4.52343
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.631
PM7_LUMO_Energy_ev0.433
PM7_COSMO_Area_square_ang721.97
PM7_COSMO_Volue_cubic_ang1004.17
PM7_Electron_Affinity_ev-0.433
PM7_Ionization_Energy_ev9.631
PM7_Energy_Gap_ev10.064
PM7_Global_Hardness_ev5.032
PM7_Global_Softness_ev0.1987281399046105
PM7_Chemical_Potential_ev-4.599
PM7_Electronigativity_ev4.599
PM7_Back_Donation_Energy_ev-1.258
PM7_Electrophilicity_ev2.1016296701112878
OPENEYE_Name[(3~{S},4~{S},5~{R},6~{S})-4-hydroxy-6-[(1~{R},2~{R},4~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{S},14~{S},16~{S})-16-hydroxy-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-14-yl]oxy-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (2~{S},3~{R})-2-hydroxy-3-methyl-pentanoate
SMILESC1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(=C)CO6)C)C)C)OC7C(C(C(CO7)OC(=O)C(C(C)CC)O)O)OC8C(C(C(C(O8)C)O)O)O)O
Canonical_SMILESCC[C@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1C[C@@H](O)CC2=CC[C@H]3[C@H]([C@]12C)CC[C@]1([C@@H]3C[C@H]2[C@@H]1[C@@H](C)[C@@]1(O2)CCC(=C)CO1)C)O)C
InChI1/C44H68O14/c1-8-21(3)33(46)39(51)55-30-19-52-41(38(35(30)48)57-40-37(50)36(49)34(47)23(5)54-40)56-31-16-25(45)15-24-9-10-26-27(43(24,31)7)12-13-42(6)28(26)17-29-32(42)22(4)44(58-29)14-11-20(2)18-53-44/h9,21-23,25-38,40-41,45-50H,2,8,10-19H2,1,3-7H3
InChI_3D1S/C44H68O14/c1-8-21(3)33(46)39(51)55-30-19-52-41(38(35(30)48)57-40-37(50)36(49)34(47)23(5)54-40)56-31-16-25(45)15-24-9-10-26-27(43(24,31)7)12-13-42(6)28(26)17-29-32(42)22(4)44(58-29)14-11-20(2)18-53-44/h9,21-23,25-38,40-41,45-50H,2,8,10-19H2,1,3-7H3/t21-,22-,23+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,40+,41+,42+,43-,44+/m1/s1
AuxInfo1/0/N:40,4,41,36,37,39,38,42,1,6,8,11,12,10,7,14,13,9,15,3,44,20,30,2,22,16,17,18,21,24,23,19,43,27,25,26,28,29,5,31,32,34,33,35,50,55,53,51,52,54,45,47,46,49,56,57,58,48/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s3;s8;;s11;;;;s6;s11s16;s13s16;;s19;s13s19;s7s14;s14;s15;s24;;s26;s26;s25;s27;s28;s29;s2s17s23;s12s18s19;s10s20;s20;s30;s33;s34;;;s40;s5;s41s42s43;d5;s9s35;s15s32;s21s35;s30s31;s22;s25;s26;s27;s28;s43;s5s24;s23s32;s29s31;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s44;s50;s51;s52;s53;s54;s55;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;;.8673,.4978,0;-9.3706,2.4929,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-8.1928,.2869,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-9.0641,.7882,0;-9.9279,.2845,0;-11.4734,-4.1018,0;-12.3431,-3.6081,0;-10.6081,-3.6005,0;-9.9294,-.7156,0;-12.3475,-2.6029,0;-10.6126,-2.5953,0;-9.0581,-1.2169,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;-3.5491,-.1556,0;-12.9598,-.9635,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-12.3076,1.3207,0;-11.4252,3.3753,0;-11.5437,1.9661,0;-10.016,3.2568,0;-10.7798,2.6114,0;-8.3864,2.6699,0;-1.7445,.0029,0;-8.1854,-.7182,0;-1.76,-2.013,0;-11.4823,-2.0914,0;-8.9986,-5.1999,0;-10.9127,.1104,0;-10.3439,-5.4385,0;-12.9312,-5.2563,0;-10.2638,-4.5393,0;-9.2521,3.9022,0;-9.7094,1.5521,0;-8.4173,-1.9846,0;-10.271,-1.6554,0;-6.0488,-5.2792,0;.8686,.9978,0;1.2997,.2466,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0234,.7573,0;-7.7,.2027,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-8.7436,1.172,0;-10.1001,.7539,0;-11.7928,-4.4865,0;-12.836,-3.5239,0;-10.116,-3.5119,0;-10.4218,-.6285,0;-12.8394,-2.6929,0;-10.1199,-2.6809,0;-9.3797,-1.5998,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-13.4282,-1.1384,0;-12.4914,-.7886,0;-13.1347,-.4951,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-11.9849,.9388,0;-12.6303,1.7026,0;-12.6895,.998,0;-11.0433,3.698,0;-11.8071,3.0526,0;-11.7479,3.7573,0;-11.221,1.5841,0;-11.8664,2.348,0;-10.3386,3.6388,0;-10.4571,2.2295,0;-9.4914,-5.2843,0;-11.2342,.4932,0;-10.5133,-5.9089,0;-13.423,-5.3463,0;-9.7712,-4.6249,0;-9.3406,4.3943,0;
DuplicatesChEBI182814_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182814_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182814_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182814_s0.sdf