CompChem-Database: details for selected entry

DB05297_t1 (5395)

FormulaC69H81NO15
MW1164.4
InChIKeyQOCSQQHOTMFPPW-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
XLogP10.26
logP11.3605
PSA227.36
MR321.992
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-494.1453
PM7_Total_Energy_ev-14180.53487
PM7_Electronic_Energy_ev-255655.46653
PM7_Dipole_Debye9.84625
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.112
PM7_LUMO_Energy_ev-0.608
PM7_COSMO_Area_square_ang822.84
PM7_COSMO_Volue_cubic_ang1482.38
PM7_Electron_Affinity_ev0.608
PM7_Ionization_Energy_ev9.112
PM7_Energy_Gap_ev8.504
PM7_Global_Hardness_ev4.252
PM7_Global_Softness_ev0.23518344308560676
PM7_Chemical_Potential_ev-4.86
PM7_Electronigativity_ev4.86
PM7_Back_Donation_Energy_ev-1.063
PM7_Electrophilicity_ev2.7774694261523987
OPENEYE_Name[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{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-12-en-2-yl] benzoate
SMILESc1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(C4=C(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(=C([C@H]1C)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/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,46,52-54,57,59-60,62,73,79H,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/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,46,52-54,57,59-60,62,73,79H,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-,58-56+/t46-,52-,53-,54+,57-,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;;s19;;;;w22;w23;;;w26;w27;;;w30;w31;s16;s17;;;;;;;;w19s21;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;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s41;s41;s42;s42;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:-2.9802,-8.2379,0;6.8851,-3.3706,0;2.9047,-5.5704,0;-1.9952,-8.0652,0;-3.6267,-7.475,0;6.8856,-2.3706,0;6.0216,-3.8752,0;2.732,-4.5854,0;2.1418,-6.2169,0;-1.6532,-7.1199,0;-3.2847,-6.5297,0;6.0139,-1.87,0;5.1499,-3.3746,0;1.7867,-4.2434,0;1.1965,-5.8749,0;-2.2963,-6.3474,0;5.1417,-2.3695,0;1.0142,-4.8865,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-10.9863,2.3602,0;-9.1056,1.6798,0;-11.1619,3.3447,0;-8.93,.6954,0;-9.6323,4.6332,0;-7.0493,.015,0;-9.8079,5.6177,0;-6.8737,-.9695,0;-8.2783,6.9063,0;-4.993,-1.6498,0;-7.3379,6.5661,0;-4.8175,-2.6343,0;-1.9561,-5.4071,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.9964,-3.6549,0;.049,-2.4104,0;.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;-1.7228,.7046,0;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-5.8084,7.8546,0;-10.046,2.02,0;-10.3971,3.989,0;-7.9897,.3552,0;-9.0431,6.262,0;-5.9334,-1.3097,0;-6.5731,7.2104,0;-3.8771,-2.9745,0;-2.9367,-3.3147,0;-.6314,-4.2911,0;-.2912,-3.3508,0;-.9716,-5.2315,0;3.0742,3.3266,0;-2.6004,-4.6423,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-1.8208,-4.6393,0;1.0334,-2.2348,0;5.7182,-.1594,0;5.4717,3.5692,0;2.004,-.9663,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;-1.2316,-3.0106,0;-3.1503,-8.7081,0;7.3187,-3.6196,0;3.3749,-5.7405,0;-1.6736,-8.4481,0;-4.1188,-7.5635,0;7.3184,-2.1202,0;6.0235,-4.3752,0;3.1148,-4.2638,0;2.2303,-6.709,0;-1.1607,-7.0336,0;-3.608,-6.1483,0;6.0143,-1.37,0;4.7182,-3.6269,0;1.7004,-3.7509,0;.8151,-6.1982,0;-.1729,1.4811,0;-11.3687,2.0381,0;-8.7232,2.002,0;-11.6321,3.5148,0;-9.3124,.3732,0;-9.1621,4.4631,0;-6.6669,.3371,0;-10.278,5.7878,0;-7.2561,-1.2916,0;-8.3661,7.3985,0;-4.6106,-1.3277,0;-7.2502,6.0739,0;-5.1999,-2.9564,0;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;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;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;-6.1305,8.237,0;-5.4862,7.4723,0;-5.426,8.1768,0;-9.8759,2.4902,0;-10.216,1.5498,0;-10.0749,3.6066,0;-10.7192,4.3714,0;-7.8196,.8254,0;-8.1598,-.115,0;-9.3652,6.6444,0;-8.7209,5.8796,0;-5.7633,-.8395,0;-6.1035,-1.7798,0;-6.8953,7.5928,0;-6.251,6.828,0;-3.707,-2.5043,0;-4.0472,-3.4447,0;-3.1068,-3.7849,0;-2.7666,-2.8445,0;-1.1016,-4.121,0;.1789,-3.5209,0;-.6495,-5.6139,0;5.3015,4.0394,0;2.4868,-1.0964,0;
DuplicatesDB05297_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05297_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05297_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05297_t1.sdf