CompChem-Database: details for selected entry

DB13878_t1 (11684)

FormulaC57H65F5N10O8
MW1113.2
InChIKeyVJYSBPDEJWLKKJ-GLDYHZCONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms80
Number_Rings10
Number_Bonds154
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers8
ONatoms18
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP8.2
logP10.2351
PSA199.58
MR300.075
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-414.61873
PM7_Total_Energy_ev-14430.39436
PM7_Electronic_Energy_ev-195276.53049
PM7_Dipole_Debye9.44585
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.441
PM7_LUMO_Energy_ev-0.653
PM7_COSMO_Area_square_ang983.49
PM7_COSMO_Volue_cubic_ang1296.31
PM7_Electron_Affinity_ev0.653
PM7_Ionization_Energy_ev7.441
PM7_Energy_Gap_ev6.788
PM7_Global_Hardness_ev3.394
PM7_Global_Softness_ev0.2946375957572186
PM7_Chemical_Potential_ev-4.047
PM7_Electronigativity_ev4.047
PM7_Back_Donation_Energy_ev-0.8485
PM7_Electrophilicity_ev2.4128180612846197
OPENEYE_Namemethyl ~{N}-[(1~{S},2~{R})-1-[(2~{S})-2-[6-[(2~{R},5~{R})-1-[3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidyl]phenyl]-5-[6-fluoro-2-[(2~{S})-1-[(2~{S},3~{R})-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3~{H}-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1~{H}-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methoxy-propyl]carbamate
SMILESc1cc(ccc1C2CCN(CC2)c3c(cc(cc3F)N4C(CCC4c5cc6c(cc5F)nc([nH]6)C7CCCN7C(=O)C(C(C)OC)NC(=O)OC)c8cc9c(cc8F)nc([nH]9)C1CCCN1C(=O)C(C(C)OC)NC(=O)OC)F)F
Canonical_SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]c2c(n1)cc(c(c2)[C@H]1CC[C@@H](N1c1cc(F)c(c(c1)F)N1CC[C@H](CC1)c1ccc(cc1)F)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@H]([C@H](OC)C)NC(=O)OC)F)[C@H](OC)C
InChI1/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/f/h63-64,67-68H
InChI_3D1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1
AuxInfo1/1/N:48,49,52,53,50,51,31,32,35,36,1,2,3,4,33,34,37,38,39,40,41,42,9,10,5,6,7,8,56,57,11,43,20,18,12,13,21,22,23,24,14,15,16,17,44,45,46,47,54,55,19,25,26,27,28,29,30,76,77,78,79,80,58,59,60,61,66,67,62,64,65,63,68,69,70,71,74,75,72,73/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(52,53)(54,55)(56,57)(59,60)(61,62)(63,64)(65,66)(67,68)(70,71)(73,74)(75,76)(77,78)(79,80)/gE:(1,2)(3,4)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;;s1d2;d5;d6;s5;s6;s7d14;s8d15;d9s10;;s3d4;d7s12;d8s13;s9d19;d10s19;;;;;;;;;;s33;s31;s32;;;s31;s32;s37;s38;s11s37s38;s12s33;s13s34;s25s35;s26s36;;;;;;;s27;s28;s48s54;s49s55;s14s25;s15s26;s16d25;s17d26;s19s41s42;s18s44s45;s27s39s46;s28s40s47;s29s54;s30s55;d27;d28;d29;d30;s29s50;s30s51;s52s56;s53s57;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s55;s56;s57;s58;s59;s66;s67;/rC:-7.031,-4.7673,0;-8.7143,-4.3471,0;-7.2745,-5.7426,0;-8.9578,-5.3223,0;.868,.5079,0;-2.0935,4.5609,0;.868,-1.5037,0;-4.0096,5.1735,0;-4.1939,.9821,0;-3.169,-.4181,0;-7.7521,-4.0745,0;;-2.8417,3.8888,0;1.736,0,0;-2.3129,5.5423,0;1.736,-1.0071,0;-3.2722,5.849,0;-3.2777,.5812,0;-4.8939,-.6056,0;-8.2391,-6.025,0;0,-1.0058,0;-3.7997,4.1951,0;-5.0025,.3937,0;-3.9766,-1.0166,0;3.2858,-.5036,0;-2.3206,7.1719,0;2.6683,-2.3817,0;-2.4298,10.5062,0;4.1732,-4.2438,0;-3.512,12.6419,0;5.7675,-1.1633,0;-.2024,9.1824,0;-.9311,1.6801,0;-1.5226,2.4882,0;5.2658,-.2966,0;-.8704,8.4362,0;-7.4362,-1.3825,0;-6.4155,-2.7855,0;5.0973,-1.9054,0;-.7071,10.0456,0;-6.6234,-.7911,0;-5.6027,-2.1941,0;-7.3282,-2.3766,0;-1.5181,.8706,0;-2.4748,2.1777,0;4.2858,-.5035,0;-1.7875,8.8387,0;2.6763,-5.3817,0;-1.8101,13.4415,0;5.6755,-5.1058,0;-3.1542,14.3366,0;.6736,-4.387,0;-.0598,12.0499,0;2.671,-3.3817,0;-2.2233,11.4847,0;2.6736,-4.3817,0;-2.0167,12.4631,0;2.6938,.311,0;-1.725,6.3599,0;2.6938,-1.3184,0;-3.277,6.8561,0;-5.7025,-1.1939,0;-2.4716,1.1731,0;4.1815,-1.5027,0;-1.6858,9.8381,0;3.671,-3.3791,0;-3.2017,11.6913,0;1.801,-1.884,0;-3.3805,10.1959,0;3.6755,-5.1111,0;-4.4904,12.8485,0;5.1732,-4.2411,0;-2.8439,13.3859,0;1.6736,-4.3844,0;-1.0382,12.2565,0;-8.4814,-6.9953,0;-.8653,-1.507,0;-4.5406,3.5236,0;-5.9169,.7985,0;-3.8685,-2.0107,0;-6.5505,-4.629,0;-9.0733,-3.9991,0;-6.9139,-6.089,0;-9.4389,-5.4586,0;.868,1.0079,0;-1.6173,4.4086,0;.8677,-2.0037,0;-4.4859,5.3255,0;-4.2479,1.4791,0;-2.7109,-.6184,0;6.1719,-.8693,0;6.1018,-1.5351,0;.1335,8.8121,0;.2007,9.4781,0;-.5604,2.0156,0;-.5589,1.3462,0;-1.7268,2.9446,0;-1.0902,2.7394,0;5.1115,.179,0;5.7225,-.0931,0;-1.1185,8.002,0;-.4648,8.1438,0;-7.9165,-1.5215,0;-7.6562,-.9334,0;-6.056,-3.1329,0;-6.6957,-3.1996,0;5.5019,-2.1991,0;4.8484,-2.3391,0;-.2511,10.2505,0;-.8624,10.5209,0;-6.984,-.4447,0;-6.3457,-.3753,0;-5.1216,-2.0579,0;-5.3841,-2.6438,0;-7.827,-2.3426,0;-1.7192,.4128,0;-2.9719,2.1242,0;4.2338,-.0062,0;-2.277,8.9407,0;3.1763,-5.3804,0;2.1763,-5.383,0;2.6776,-5.8817,0;-2.2993,13.5448,0;-1.3209,13.3382,0;-1.7068,13.9307,0;6.1079,-4.8547,0;5.2432,-5.357,0;5.9267,-5.5382,0;-2.6789,14.4917,0;-3.6295,14.1814,0;-3.3093,14.8119,0;.6723,-3.887,0;.6749,-4.887,0;.1736,-4.3883,0;-.1631,11.5607,0;.0435,12.5392,0;.4294,11.9466,0;2.171,-3.383,0;-1.734,11.3814,0;3.1736,-4.3804,0;-2.5059,12.5664,0;2.8483,.7865,0;-1.225,6.3623,0;3.9198,-2.9454,0;-3.5358,11.3192,0;
DuplicatesDB13878_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13878_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13878_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13878_t1.sdf