CompChem-Database: details for selected entry

DB13691 (11474)

FormulaC43H66O15
MW822.99
InChIKeyHWKJSYYYURVNQU-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms58
Number_Rings8
Number_Bonds131
Rotat_Bonds14
Unbranched_Chain1
Chiral_Centers21
ONatoms15
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors13
Lipinski_HB_Donors5
Lipinski_HB_Acceptors15
Lipinski_Violations2
XLogP30
XLogP3.26
logP2.7889
PSA209.13
MR205.836
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-680.02335
PM7_Total_Energy_ev-10603.71647
PM7_Electronic_Energy_ev-126444.20875
PM7_Dipole_Debye12.80312
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.777
PM7_LUMO_Energy_ev-0.016
PM7_COSMO_Area_square_ang753.94
PM7_COSMO_Volue_cubic_ang976.69
PM7_Electron_Affinity_ev0.016
PM7_Ionization_Energy_ev9.777
PM7_Energy_Gap_ev9.761
PM7_Global_Hardness_ev4.8805
PM7_Global_Softness_ev0.20489703923778302
PM7_Chemical_Potential_ev-4.8965
PM7_Electronigativity_ev4.8965
PM7_Back_Donation_Energy_ev-1.220125
PM7_Electrophilicity_ev2.4562762268210223
OPENEYE_Name[(2~{R},3~{R},4~{S},6~{S})-6-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{R},3~{S},4~{S},6~{R})-6-[[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-12,14-dihydroxy-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]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3-hydroxy-2-methyl-tetrahydropyran-4-yl] acetate
SMILESC1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)OC(=O)C)O)O)C)O)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]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C
InChI1/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3
InChI_3D1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
AuxInfo1/0/N:39,40,41,38,42,43,7,8,9,6,10,11,1,12,13,14,15,16,5,29,30,31,4,2,18,21,17,19,20,23,24,25,22,3,32,33,34,26,27,28,35,36,37,45,51,52,50,44,53,54,46,47,48,49,55,56,57,58/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;;;;;s2s6;s7s12;s8;s13s19;s9s12;s13;s14;s15;s16;s25;s23;s24;s26;s27;s28;s14;s15;s16;s10s18s20;s17s22;s11s19s36;s4;s29;s30;s31;s35;s36;d3;d4;s3s5;s29s34;s30s32;s31s33;s22;s23;s24;s26;s37;s4s25;s21s32;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;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;s54;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;10.3833,-3.2369,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-4.4446,3.5241,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-3.5777,2.0203,0;-7.0552,2.0088,0;-.8675,.4975,0;3.5732,-.0328,0;8.7515,-.4487,0;-8.8064,4.0253,0;-4.4433,2.5242,0;-6.1849,3.5265,0;-6.1851,2.5164,0;-3.5748,1.0198,0;-7.9306,2.5168,0;;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;-5.3136,2.0203,0;-7.9303,3.5269,0;-7.055,4.0308,0;11.0208,-4.0073,0;10.8436,1.4826,0;1.2132,2.441,0;5.6596,1.9046,0;-5.3173,3.0203,0;-7.9329,4.5269,0;-12.6479,5.817,0;9.3973,-3.4038,0;-12.1359,4.1112,0;9.6279,1.059,0;0,2.0104,0;4.4452,1.4776,0;-8.5316,.8732,0;1.1236,-1.3417,0;5.5589,-1.8778,0;12.2119,-.1668,0;-5.8157,5.2664,0;10.7318,-2.2996,0;-2.5903,1.1954,0;2.5912,.7997,0;7.0328,.2593,0;-10.73,5.675,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-3.4061,2.4899,0;-3.0853,1.9339,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-1.0376,.0273,0;-1.36,.5838,0;3.4018,-.5025,0;3.081,.055,0;8.5786,-.9179,0;8.2595,-.3595,0;-8.9764,3.5551,0;-4.4439,2.0242,0;-6.6182,3.2769,0;-6.1824,2.0164,0;-3.4033,.5502,0;-8.4229,2.604,0;-.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;-1.0404,1.9719,0;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;-5.8173,3.0184,0;-4.8173,3.0221,0;-5.3191,3.5203,0;-7.4329,4.5282,0;-8.4329,4.5256,0;-7.9341,5.0269,0;-9.0242,.7872,0;.9521,-1.8113,0;5.3861,-2.347,0;12.5307,-.552,0;-5.9443,5.7495,0;
DuplicatesDB13691
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13691.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13691.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13691.sdf