CompChem-Database: details for selected entry

DB00511 (544)

FormulaC43H66O14
MW806.99
InChIKeyHPMZBILYSWLILX-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms57
Number_Rings8
Number_Bonds130
Rotat_Bonds13
Unbranched_Chain1
Chiral_Centers20
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations2
XLogP30
XLogP4.61
logP3.8181
PSA188.9
MR204.674
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-639.62014
PM7_Total_Energy_ev-10308.43966
PM7_Electronic_Energy_ev-122822.74555
PM7_Dipole_Debye10.97934
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.781
PM7_LUMO_Energy_ev-0.054
PM7_COSMO_Area_square_ang743.83
PM7_COSMO_Volue_cubic_ang967.49
PM7_Electron_Affinity_ev0.054
PM7_Ionization_Energy_ev9.781
PM7_Energy_Gap_ev9.727
PM7_Global_Hardness_ev4.8635
PM7_Global_Softness_ev0.20561324149275215
PM7_Chemical_Potential_ev-4.9175
PM7_Electronigativity_ev4.9175
PM7_Back_Donation_Energy_ev-1.215875
PM7_Electrophilicity_ev2.4860497841060964
OPENEYE_Name[(2~{R},3~{R},4~{S},6~{S})-3-hydroxy-6-[(2~{R},3~{S},4~{S},6~{S})-4-hydroxy-6-[(2~{R},3~{S},4~{S},6~{R})-4-hydroxy-6-[[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-14-hydroxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-4-yl] acetate
SMILESC1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)OC(=O)C)O)O)C)C)O
Canonical_SMILESCC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C
InChI1/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3
InChI_3D1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
AuxInfo1/0/N:39,40,41,38,43,42,7,8,10,9,6,12,11,13,1,14,15,16,17,5,29,30,31,4,2,19,22,18,20,21,23,24,25,3,32,33,34,26,27,28,36,35,37,45,50,51,44,52,53,46,47,48,49,54,55,56,57/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;;s9;s10;s6;;;;;s2s6;s7s14;s9;s8s20;s10s14;s15;s16;s17;s25;s23;s24;s26;s27;s28;s15;s16;s17;s11s18;s12s19s20;s13s21s35;s4;s29;s30;s31;s35;s36;d3;d4;s3s5;s29s34;s30s32;s31s33;s23;s24;s26;s37;s4s25;s22s32;s27s33;s28s34;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s50;s51;s52;s53;/rC:-9.1883,8.3332,0;-8.1899,8.412,0;-9.5688,9.2579,0;10.3833,-3.2369,0;-7.954,9.3854,0;-7.9257,6.5634,0;-4.4189,3.5689,0;-5.293,4.065,0;-4.4297,6.5874,0;-1.8241,5.0887,0;-5.3103,7.0863,0;-2.695,5.5915,0;-7.9185,5.5534,0;-2.6832,3.5803,0;-.8675,.4975,0;3.5732,-.0328,0;8.7515,-.4487,0;-7.0546,7.0803,0;-3.5553,4.0729,0;-4.4283,5.5801,0;-5.3,5.0698,0;-1.8182,4.0831,0;;4.4393,-.5328,0;9.6161,-.9513,0;10.4865,-.4589,0;.8675,.4975,0;5.3082,-.0379,0;10.4924,.5463,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;8.7574,.5564,0;-6.182,6.5759,0;-3.5599,5.0785,0;-6.1747,5.5659,0;11.0208,-4.0073,0;10.8436,1.4826,0;1.2132,2.441,0;5.6596,1.9046,0;-7.0463,6.073,0;-4.4248,4.5766,0;-10.5413,9.4907,0;9.3973,-3.4038,0;-8.8105,9.9104,0;9.6279,1.059,0;0,2.0104,0;4.4452,1.4776,0;1.1236,-1.3417,0;5.5589,-1.8778,0;12.2119,-.1668,0;-6.6151,3.8722,0;10.7318,-2.2996,0;-1.2132,2.441,0;2.5912,.7997,0;7.0328,.2593,0;-9.45,7.9072,0;-7.7384,9.8366,0;-7.4829,9.2178,0;-8.1016,7.0315,0;-8.4173,6.4723,0;-4.7378,3.1838,0;-4.0954,3.1877,0;-5.786,4.1483,0;-5.4606,3.5939,0;-3.937,6.5024,0;-4.2614,7.0582,0;-1.3314,5.0038,0;-1.654,5.5589,0;-4.9917,7.4717,0;-5.6342,7.4672,0;-2.3751,5.9758,0;-3.0194,5.972,0;-8.4185,5.5498,0;-7.9149,5.0534,0;-3.0018,3.195,0;-2.3598,3.199,0;-1.0376,.0273,0;-1.36,.5838,0;3.4018,-.5025,0;3.081,.055,0;8.5786,-.9179,0;8.2595,-.3595,0;-6.7347,7.4645,0;-3.124,4.3259,0;-3.9954,5.8304,0;-5.3034,5.5697,0;-1.3262,4.1724,0;-.321,-.3833,0;4.1171,-.9152,0;9.2928,-1.3328,0;10.6538,-.9301,0;1.0376,.0273,0;5.4769,-.5085,0;10.9841,.4556,0;1.3597,1.4149,0;5.8031,.8781,0;-1.3597,1.4149,0;3.4047,1.4421,0;8.5873,1.0266,0;10.6356,-4.3261,0;11.4061,-3.6885,0;11.3396,-4.3925,0;11.3117,1.3069,0;10.3754,1.6582,0;11.0192,1.9507,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;-6.7948,5.6408,0;-7.2978,6.5052,0;-7.4785,5.8215,0;-4.1739,4.1441,0;-4.6758,5.0091,0;-4.8573,4.3257,0;.9521,-1.8113,0;5.3861,-2.347,0;12.5307,-.552,0;-7.0971,3.7392,0;
DuplicatesDB00511
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00511.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00511.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00511.sdf