CompChem-Database: details for selected entry

DB05297_t0 (5394)

FormulaC69H81NO15
MW1164.4
InChIKeyLRCZQSDQZJBHAF-SWDWOJRENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms85
Number_Rings7
Number_Bonds172
Rotat_Bonds33
Unbranched_Chain21
Chiral_Centers11
ONatoms16
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors10
Lipinski_HB_Donors3
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP9.79
logP11.1554
PSA227.36
MR321.992
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-491.04945
PM7_Total_Energy_ev-14180.98045
PM7_Electronic_Energy_ev-246535.67438
PM7_Dipole_Debye11.61738
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.305
PM7_LUMO_Energy_ev-0.663
PM7_COSMO_Area_square_ang895.16
PM7_COSMO_Volue_cubic_ang1510.48
PM7_Electron_Affinity_ev0.663
PM7_Ionization_Energy_ev9.305
PM7_Energy_Gap_ev8.642
PM7_Global_Hardness_ev4.321
PM7_Global_Softness_ev0.23142791020597084
PM7_Chemical_Potential_ev-4.984
PM7_Electronigativity_ev4.984
PM7_Back_Donation_Energy_ev-1.08025
PM7_Electrophilicity_ev2.874364267530664
OPENEYE_Name[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-3-benzamido-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
SMILESc1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(=C4C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OC(=O)c6ccccc6)C7(COC7CC5O)OC(=O)C)C)OC(=O)C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C
InChI1/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/f/h70H
InChI_3D1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1
AuxInfo1/1/N:59,53,54,55,56,57,58,65,32,30,63,28,26,61,24,22,60,23,25,62,27,29,64,31,33,3,1,2,8,9,4,5,6,7,66,14,15,10,11,12,13,67,41,40,42,20,36,37,18,16,17,44,47,46,38,19,68,43,69,45,21,48,34,35,39,49,50,52,51,70,74,75,79,76,71,72,73,77,80,78,82,83,85,81,84/E:(5,6)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41)/F:m/E:m/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;;;;w22;w23;;;w26;w27;;;w30;w31;s16;s17;;;;;;;;s19s21;s20s40;;s41;s41;s45;s19;s21s45s47;s40s48s49;s42s45s46;s20;s36;s37;s49;s49;s50;;s22s23;s24s26;s25s27;s28s30;s29s31;s32s59;s33;s38s66;s18;s39s68;s34s68;d21;d34;d35;d36;d37;d38;d39;s42s46;s47;s51;s35s48;s36s43;s39s44;s37s52;s38s69;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s69;s70;s79;s80;/rC:-7.8901,1.3833,0;6.8851,-3.3706,0;-4.2463,-3.9525,0;-7.5498,.4429,0;-7.2502,2.1519,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-3.306,-3.6123,0;-5.0149,-3.3127,0;-6.5597,.2693,0;-6.2601,1.9783,0;6.0139,-1.87,0;5.1499,-3.3746,0;-3.1324,-2.6222,0;-4.8413,-2.3226,0;-5.9099,1.0361,0;5.1417,-2.3695,0;-3.8992,-1.9723,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.9518,11.9966,0;-4.2972,10.0267,0;-4.7185,12.6387,0;-3.5305,9.3846,0;-4.3731,14.6086,0;-3.8759,7.4147,0;-5.1398,15.2507,0;-3.1092,6.7726,0;-4.7944,17.2206,0;-3.4546,4.8027,0;-3.855,17.5636,0;-2.6879,4.1607,0;-4.9249,.8634,0;3.6241,-1.498,0;.7217,3.8568,0;6.737,.4631,0;-3.206,1.2057,0;-1.627,-.594,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;-.1632,4.3225,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-3.5097,19.5335,0;-4.1245,11.0117,0;-4.5458,13.6236,0;-3.7032,8.3997,0;-4.9671,16.2356,0;-3.2819,5.7877,0;-3.6823,18.5485,0;-2.8606,3.1757,0;-3.0333,2.1907,0;-3.597,-.2486,0;-2.612,-.4213,0;-4.5819,-.0759,0;3.0742,3.3266,0;-4.2828,1.6301,0;2.7592,-2,0;1.5675,4.3903,0;6.4794,1.4293,0;-4.1453,.8628,0;-1.2841,-1.5333,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;3.6218,-.498,0;.7608,2.8576,0;-.985,.1727,0;6.029,-.2431,0;-2.4393,.5637,0;-8.3825,1.4696,0;7.3187,-3.6196,0;-4.3327,-4.445,0;-7.8714,.06,0;-7.4224,2.6213,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-2.9231,-3.9339,0;-5.4843,-3.4848,0;-6.3897,-.2009,0;-5.9402,2.3625,0;6.0143,-1.37,0;4.7182,-3.6269,0;-2.6622,-2.4521,0;-5.2256,-2.0027,0;-3.4821,12.1681,0;-4.7669,9.8552,0;-5.1882,12.4672,0;-3.0608,9.5561,0;-3.9034,14.7801,0;-4.3456,7.2432,0;-5.6094,15.0792,0;-2.6395,6.9441,0;-5.1777,17.5416,0;-3.9243,4.6312,0;-3.4717,17.2425,0;-2.2182,4.3321,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.7656,2.8772,0;-.1701,-.4702,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;.0696,4.765,0;-.3961,3.8801,0;-.6057,4.5554,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-4.0021,19.6199,0;-3.0172,19.4472,0;-3.4233,20.026,0;-4.617,11.098,0;-3.632,10.9253,0;-4.0533,13.5373,0;-5.0383,13.71,0;-4.1957,8.486,0;-3.2107,8.3133,0;-5.4596,16.322,0;-4.4746,16.1493,0;-3.7744,5.874,0;-2.7894,5.7013,0;-4.1748,18.6349,0;-3.1899,18.4622,0;-2.3681,3.0893,0;-3.3531,3.262,0;-3.5258,2.277,0;-2.5408,2.1044,0;-3.5106,.2439,0;-2.6983,-.9138,0;-4.903,-.4593,0;5.3015,4.0394,0;1.843,-2.0441,0;
DuplicatesDB05297_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05297_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05297_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05297_t0.sdf