CompChem-Database: details for selected entry

ChEBI28503 (8252)

FormulaC41H64O14
MW780.95
InChIKeyLKRDZKPBAOKJBT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms55
Number_Rings8
Number_Bonds126
Rotat_Bonds13
Unbranched_Chain1
Chiral_Centers21
ONatoms14
HB_Donor6
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors13
Lipinski_HB_Donors6
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP2.55
logP2.2181
PSA203.06
MR196.099
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-633.22632
PM7_Total_Energy_ev-10035.32861
PM7_Electronic_Energy_ev-118327.29783
PM7_Dipole_Debye11.97347
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.83
PM7_LUMO_Energy_ev0.157
PM7_COSMO_Area_square_ang708.16
PM7_COSMO_Volue_cubic_ang930.85
PM7_Electron_Affinity_ev-0.157
PM7_Ionization_Energy_ev9.83
PM7_Energy_Gap_ev9.987
PM7_Global_Hardness_ev4.9935
PM7_Global_Softness_ev0.20026033843997196
PM7_Chemical_Potential_ev-4.8365
PM7_Electronigativity_ev4.8365
PM7_Back_Donation_Energy_ev-1.248375
PM7_Electrophilicity_ev2.3422181085411036
OPENEYE_Name3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},16~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILESC1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)C)C)O)O
Canonical_SMILESO=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
InChI1/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3
InChI_3D1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
AuxInfo1/0/N:37,38,39,41,40,5,6,8,7,10,9,1,11,12,13,14,15,4,28,29,30,2,17,20,18,19,21,22,23,24,3,32,31,33,16,25,26,27,35,34,36,47,48,49,50,42,51,52,43,44,45,46,53,54,55/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s7;s8;;;;;;s2;s5s11;s7;s6s18;s8s11;s12;s13;s14;s15s16;s21;s22;s23;s25;s26;s27;s12;s13;s14;s9s16;s10s17s18;s15s19s34;s28;s29;s30;s34;s35;d3;s3s4;s28s31;s29s32;s30s33;s21;s22;s23;s24;s25;s36;s20s32;s27s31;s26s33;s1;s4;s4;s5;s5;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;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s48;s49;s50;s51;s52;/rC:-13.1275,-2.9462,0;-14.0382,-3.3629,0;-12.4527,-3.6841,0;-13.9256,-4.3581,0;-14.3394,1.7153,0;-14.9813,.9419,0;-13.2811,-1.1116,0;-11.3747,1.2124,0;-13.928,-1.8899,0;-12.0112,.4339,0;-12.712,2.319,0;-.8675,.4975,0;-8.2772,1.7845,0;-4.5714,1.1464,0;-16.91,-1.3794,0;-15.5616,-2.5017,0;-13.3533,1.5496,0;-13.6363,-.169,0;-14.6322,-.0003,0;-11.7251,2.1549,0;;-7.4068,1.2921,0;-3.7025,.6515,0;-16.5592,-2.3267,0;.8675,.4975,0;-6.5423,1.7947,0;-2.8364,1.1515,0;.8675,1.5027,0;-6.5482,2.7999,0;-2.8394,2.1567,0;-.8675,1.5027,0;-8.2831,2.7897,0;-4.5744,2.1516,0;-14.924,-1.7211,0;-13.0017,.6075,0;-15.2747,-.7739,0;1.2132,2.441,0;-5.9528,4.4455,0;-2.2392,3.8006,0;-15.9103,-1.5567,0;-12.3624,1.3765,0;-11.4594,-3.5689,0;-12.941,-4.5573,0;0,2.0104,0;-7.4186,3.3025,0;-3.7084,2.6619,0;1.1236,-1.3417,0;-6.2754,-.0429,0;-2.575,-.6869,0;-16.555,-4.0767,0;2.5912,.7997,0;-16.2861,.6542,0;-10.0041,2.4723,0;-1.852,1.3271,0;-5.5583,1.9732,0;-13.0279,-2.4562,0;-13.9733,-4.8558,0;-14.4256,-4.3624,0;-14.774,1.9626,0;-14.1718,2.1863,0;-15.4129,.6895,0;-15.3048,1.3232,0;-12.8503,-.8577,0;-12.957,-1.4924,0;-10.9439,1.4662,0;-11.0492,.8328,0;-13.4937,-2.1376,0;-14.0962,-2.3608,0;-11.576,.1877,0;-12.1799,-.0368,0;-13.1464,2.5666,0;-12.5446,2.7901,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4446,1.3133,0;-8.7702,1.868,0;-4.7401,.6758,0;-5.0642,1.2313,0;-17.3789,-1.553,0;-17.0836,-.9105,0;-15.7303,-2.9724,0;-13.6716,1.164,0;-13.8119,.2991,0;-14.4584,-.4691,0;-11.7295,2.6549,0;-.321,-.3833,0;-7.7256,.9069,0;-4.0224,.2672,0;-17.0513,-2.4154,0;1.0376,.0273,0;-6.3694,1.3255,0;-2.6649,.6819,0;1.3597,1.4149,0;-6.0554,2.715,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-8.4587,3.2578,0;-4.7486,2.6203,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.423,4.6156,0;-5.4826,4.2754,0;-5.7827,4.9157,0;-1.7695,3.6291,0;-2.7089,3.9721,0;-2.0677,4.2703,0;-15.9925,-2.0499,0;-15.8282,-1.0635,0;-16.4035,-1.4745,0;-12.7469,1.6961,0;-12.0428,1.761,0;-11.9779,1.0568,0;.9521,-1.8113,0;-6.4441,-.5136,0;-2.745,-1.1571,0;-16.9874,-4.3277,0;2.9122,.4164,0;-16.7839,.608,0;
DuplicatesChEBI28503
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28503.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28503.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28503.sdf