CompChem-Database: details for selected entry

DB02169 (2432)

FormulaC44H68O13
MW805.01
InChIKeyQNDVLZJODHBUFM-GVPZZKQMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms57
Number_Rings7
Number_Bonds131
Rotat_Bonds15
Unbranched_Chain2
Chiral_Centers17
ONatoms13
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP5.42
logP5.2136
PSA182.83
MR211.568
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-597.43757
PM7_Total_Energy_ev-10162.7347
PM7_Electronic_Energy_ev-132319.56547
PM7_Dipole_Debye2.18611
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.498
PM7_LUMO_Energy_ev0.617
PM7_COSMO_Area_square_ang719.61
PM7_COSMO_Volue_cubic_ang1030.3
PM7_Electron_Affinity_ev-0.617
PM7_Ionization_Energy_ev9.498
PM7_Energy_Gap_ev10.115
PM7_Global_Hardness_ev5.0575
PM7_Global_Softness_ev0.1977261492832427
PM7_Chemical_Potential_ev-4.4405
PM7_Electronigativity_ev4.4405
PM7_Back_Donation_Energy_ev-1.264375
PM7_Electrophilicity_ev1.9493860850222442
OPENEYE_Name(2~{R})-3-[(2~{S},6~{R},8~{S},11~{R})-2-[(~{E},1~{R})-3-[(2~{S},2'~{R},4~{R},4~{a}~{S},6~{R},8~{a}~{R})-4-hydroxy-2-[(1~{S},3~{S})-1-hydroxy-3-[(2~{S},3~{R},6~{S})-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4~{a},7,8,8~{a}-tetrahydro-4~{H}-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid
SMILESC1=C(CC(OC12C(CCC(O2)CC(C(=O)O)(C)O)O)C(C=CC3CCC4(O3)CCC5C(O4)C(C(=C)C(O5)C(CC(C6C(CCC7(O6)CCCCO7)C)C)O)O)C)C
Canonical_SMILESCC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C
InChI1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/f/h48H
InChI_3D1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
AuxInfo1/1/N:34,36,35,37,4,38,9,10,6,5,15,14,12,11,13,16,18,17,19,20,8,40,1,39,2,41,24,43,3,23,29,42,25,28,27,21,30,22,26,7,44,32,33,31,56,55,54,45,53,57,46,47,48,51,50,52,49/E:(48,49)/F:34,36,35,37,4,38,9,10,6,5,15,14,12,11,13,16,18,17,19,20,8,40,1,39,2,41,24,43,3,23,29,42,25,28,27,21,30,22,26,7,44,32,33,31,56,55,54,53,45,57,46,47,48,51,50,52,49/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;;s2;;s9;;;;;s14;s9;s11;s12;s13;s10;s3;s3;s5s11;s12;s13;s21s25;s14;s8;s15;s24;s1s27;s16s18;s17s19;s2;s24;;;;s29;;s6s28s36;s22s40;s30s37s40;s7s38s39;d7;s20s32;s22s25;s23s33;s26s33;s28s31;s29s31;s30s32;s7;s21;s27;s42;s44;s1;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s42;s43;s53;s54;s55;s56;s57;/rC:1.5181,-.87,0;.5079,-.87,0;-1.8945,9.7716,0;-2.6129,10.4672,0;-1.4342,3.1825,0;-.7925,2.4156,0;4.0185,-3.7571,0;;2.5521,16.6214,0;1.5865,16.3408,0;-1.8034,5.0694,0;4.7334,14.5287,0;.2607,7.6847,0;3.5307,.8664,0;4.0306,-.006,0;3.2807,15.9253,0;-1.8718,6.067,0;4.0066,15.2303,0;.0175,6.7147,0;1.3494,15.3644,0;-2.1377,8.8016,0;-.9328,10.0459,0;-.8334,4.8262,0;4.4908,13.546,0;-.4577,8.3803,0;-1.4193,8.106,0;2.5231,.8716,0;.5079,.8756,0;3.5231,-.8732,0;3.5211,13.2727,0;2.0231,.0024,0;3.0368,14.9527,0;-.9441,6.4404,0;.01,-1.7372,0;4.6697,11.8051,0;-2.075,1.8197,0;1.5173,13.0558,0;2.8568,-4.5635,0;3.2121,-2.5954,0;1.2942,11.6593,0;-1.1358,1.4764,0;.4843,11.0726,0;2.104,12.246,0;3.0344,-3.5795,0;4.6645,-2.9937,0;2.0712,14.6722,0;-.2144,9.3503,0;-.3024,5.6735,0;-1.6625,7.136,0;1.5181,.8756,0;2.5231,-.87,0;2.7943,13.9743,0;4.3567,-4.6982,0;-3.0507,9.2096,0;2.832,2.5941,0;-.1023,11.8824,0;2.0504,-3.4018,0;1.7679,-1.3032,0;-2.4912,10.9522,0;-3.0937,10.3301,0;-1.9267,3.0963,0;-.2999,2.5017,0;-.3822,-.3224,0;-.3831,.3213,0;2.9552,16.9172,0;2.331,17.0698,0;1.5321,16.8378,0;1.0876,16.3731,0;-2.3031,5.0875,0;-1.8737,4.5743,0;5.1905,14.3261,0;5.0126,14.9435,0;.7172,7.4807,0;.5409,8.0988,0;3.4461,1.3592,0;4.0012,1.0356,0;4.415,.3138,0;4.412,-.3293,0;3.7376,15.7224,0;3.559,16.3407,0;-2.009,6.5479,0;-2.3643,5.9809,0;4.4111,15.5242,0;3.7875,15.6797,0;.0691,6.2174,0;.5162,6.6792,0;.8916,15.5654,0;1.0716,14.9487,0;-2.4179,8.3875,0;-1.1514,10.4956,0;-.3843,4.6064,0;4.9896,13.5111,0;-.5793,7.8953,0;-1.2977,8.591,0;2.0534,1.0429,0;.5951,1.3679,0;3.9921,-1.0466,0;3.739,12.8227,0;.4436,-1.9862,0;-.239,-2.1708,0;-.4236,-1.4883,0;4.1723,11.754,0;5.1671,11.8563,0;4.7209,11.3078,0;-1.9033,2.2893,0;-2.2466,1.35,0;-2.5446,1.9913,0;1.9222,13.3492,0;1.1124,12.7625,0;1.2239,13.4607,0;3.3488,-4.6524,0;2.3647,-4.4747,0;2.7679,-5.0556,0;2.7201,-2.5065,0;3.7042,-2.6842,0;1.5875,11.2544,0;1.0008,12.0642,0;-1.3074,1.0067,0;.7777,10.6677,0;2.3973,11.8411,0;4.8487,-4.7871,0;-3.4556,8.9163,0;2.45,2.9166,0;.1016,12.3389,0;1.7274,-3.7835,0;
DuplicatesDB02169
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02169.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02169.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02169.sdf