CompChem-Database: details for selected entry

DB12019_p0 (9752)

FormulaC46H60FN3O13
MW881.99
InChIKeyMODVSQKJJIBWPZ-SVWNECTQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms63
Number_Rings7
Number_Bonds129
Rotat_Bonds18
Unbranched_Chain1
Chiral_Centers12
ONatoms16
HB_Donor3
HB_Acceptor7
OpenEye_HB_Donors3
OpenEye_HB_Acceptors11
Lipinski_HB_Donors3
Lipinski_HB_Acceptors16
Lipinski_Violations2
XLogP30
XLogP4.64
logP4.9555
PSA201.51
MR222.663
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-511.11
PM7_Total_Energy_ev-11321.33753
PM7_Electronic_Energy_ev-160793.94241
PM7_Dipole_Debye8.2163
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.793
PM7_LUMO_Energy_ev-1.163
PM7_COSMO_Area_square_ang708.95
PM7_COSMO_Volue_cubic_ang1047.51
PM7_Electron_Affinity_ev1.163
PM7_Ionization_Energy_ev8.793
PM7_Energy_Gap_ev7.63
PM7_Global_Hardness_ev3.815
PM7_Global_Softness_ev0.2621231979030144
PM7_Chemical_Potential_ev-4.978
PM7_Electronigativity_ev4.978
PM7_Back_Donation_Energy_ev-0.95375
PM7_Electrophilicity_ev3.247769855832241
OPENEYE_Name[(2~{R},4~{S},6~{S},7~{R},10~{R},13~{S},14~{R},15~{S},16~{S},18~{S})-13-acetoxy-18-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-3-(3-fluoro-2-pyridyl)-2-hydroxy-propanoyl]oxy-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-15-yl] benzoate
SMILESc1ccc(cc1)C(=O)OC2C3C(CCC4C3(CO4)OC(=O)C)(C5C(C6=C(C(CC2(C6(C)C)O)OC(=O)C(C(c7c(cccn7)F)NC(=O)OC(C)(C)C)O)C)OC(O5)CN(C)C)C
Canonical_SMILESCN(C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H]([C@]1(C(C2=C(C)[C@@H](OC(=O)[C@@H]([C@H](c2ncccc2F)NC(=O)OC(C)(C)C)O)C1)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C)C
InChI1/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/f/h49H
InChI_3D1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
AuxInfo1/1/N:33,34,38,39,40,35,36,37,41,42,1,2,3,4,5,6,7,18,19,8,20,43,21,13,15,9,10,23,25,28,12,11,44,45,22,24,26,27,14,16,17,46,29,30,32,31,63,47,48,49,51,58,50,52,53,57,54,60,55,56,59,61,62/E:(3,4,5)(6,7)(9,10)(12,13)(15,16)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;;d12;s9;;;;;s18;;;s12;s13s20;;s18;s22;s24;;s12;s19s24s26;s20s27s29;s21s24s25;s13;s15;s29;s29;s30;;;;;;s28;s11;s16s44;s38s39s40;d8s11;s17s44;s41s42s43;d14;d15;d16;d17;s21s25;s22s28;s26s28;s31;s45;s14s27;s16s23;s15s32;s17s46;s10;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s45;s48;s57;s58;/rC:12.1098,8.2452,0;11.7271,7.3213,0;11.5057,9.0422,0;-.8675,.4975,0;10.7301,7.1931,0;10.5087,8.9139,0;;-.8675,1.5027,0;10.1159,7.9887,0;.8675,.4975,0;.8675,1.5027,0;6.0725,4.4874,0;6.0695,3.4874,0;9.124,7.8611,0;6.9031,10.4018,0;3.47,2.995,0;3.2324,1.1297,0;4.4971,8.3227,0;4.3636,7.3316,0;8.1744,5.179,0;6.8247,8.8831,0;5.1497,4.8728,0;5.202,2.9899,0;6.0802,7.1005,0;5.4221,8.7026,0;4.7698,5.7978,0;7.0029,6.7151,0;3.5363,4.7506,0;6.9975,4.8673,0;5.1552,6.7205,0;7.3829,5.7901,0;6.2136,8.0915,0;7.5825,2.6079,0;7.5142,11.1933,0;7.1251,3.8755,0;8.7318,4.6338,0;5.8602,6.0113,0;5.7299,.2563,0;4.7328,1.2592,0;4.7269,-.7407,0;.8907,4.7765,0;1.4737,6.4075,0;2.5947,5.0872,0;1.735,2.0001,0;2.6025,2.4976,0;4.7299,.2592,0;0,2.0104,0;2.2324,1.1326,0;1.653,5.4237,0;8.5176,8.6563,0;5.9121,10.5352,0;3.4729,3.995,0;3.735,1.9942,0;6.0332,9.4942,0;4.3874,4.2256,0;3.7726,5.7223,0;8.178,6.3965,0;2.1051,3.3651,0;8.7386,6.9384,0;4.3345,2.4925,0;7.2831,9.4767,0;3.7299,.2622,0;1.7328,-.0038,0;12.6057,8.309,0;12.0309,6.9242,0;11.6991,9.5033,0;-1.3001,.2469,0;10.5388,6.7311,0;10.2067,9.3124,0;0,-.5,0;-1.3012,1.7514,0;4.3903,8.8111,0;3.9975,8.3023,0;3.8872,7.4834,0;4.1314,6.8888,0;8.48,5.5747,0;8.5702,4.8734,0;7.2205,8.5775,0;7.1303,9.2789,0;5.2265,4.3787,0;5.4508,2.5562,0;5.6844,7.406,0;5.1189,9.1002,0;4.5073,5.3722,0;7.0697,7.2106,0;3.3197,4.2999,0;7.3312,2.1756,0;7.8338,3.0402,0;8.0148,2.3566,0;7.1184,11.4989,0;7.91,10.8878,0;7.8198,11.5891,0;6.6292,3.8117,0;7.621,3.9393,0;7.1889,3.3796,0;8.6651,4.1382,0;8.7986,5.1293,0;9.2274,4.567,0;5.5056,5.6588,0;6.2148,6.3638,0;6.2127,5.6567,0;5.7284,-.2437,0;5.7313,.7563,0;6.2299,.2548,0;5.2328,1.2578,0;4.2328,1.2607,0;4.7343,1.7592,0;4.2269,-.7393,0;5.2269,-.7422,0;4.7254,-1.2407,0;.5671,5.1577,0;.5095,4.4529,0;1.2143,4.3954,0;.9818,6.3179,0;1.9656,6.4972,0;1.384,6.8994,0;2.763,5.558,0;2.4264,4.6163,0;1.4863,2.4339,0;2.8512,2.0638,0;1.9812,.7004,0;8.6394,6.2038,0;1.6051,3.3666,0;
DuplicatesDB12019_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12019_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12019_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12019_p0.sdf