CompChem-Database: details for selected entry

DB13878_t0 (11683)

FormulaC57H65F5N10O8
MW1113.2
InChIKeyVJYSBPDEJWLKKJ-YKMFUUCJNA-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-418.48153
PM7_Total_Energy_ev-14430.37119
PM7_Electronic_Energy_ev-204061.05437
PM7_Dipole_Debye1.65504
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.718
PM7_LUMO_Energy_ev-0.691
PM7_COSMO_Area_square_ang942.12
PM7_COSMO_Volue_cubic_ang1308.16
PM7_Electron_Affinity_ev0.691
PM7_Ionization_Energy_ev7.718
PM7_Energy_Gap_ev7.027
PM7_Global_Hardness_ev3.5135
PM7_Global_Softness_ev0.2846164792941511
PM7_Chemical_Potential_ev-4.2045
PM7_Electronigativity_ev4.2045
PM7_Back_Donation_Energy_ev-0.878375
PM7_Electrophilicity_ev2.5156994805749253
OPENEYE_Namemethyl ~{N}-[(1~{S},2~{R})-1-[(2~{S})-2-[5-[(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]-1~{H}-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-1~{H}-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methoxy-propyl]carbamate
SMILESc1cc(ccc1C2CCN(CC2)c3c(cc(cc3F)N4C(CCC4c5cc6c(cc5F)[nH]c(n6)C7CCCN7C(=O)C(C(C)OC)NC(=O)OC)c8cc9c(cc8F)[nH]c(n9)C1CCCN1C(=O)C(C(C)OC)NC(=O)OC)F)F
Canonical_SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)cc(c(c2)[C@H]1CC[C@@H](N1c1cc(F)c(c(c1)F)N1CC[C@H](CC1)c1ccc(cc1)F)c1cc2nc([nH]c2cc1F)[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/h65-68H
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;s14d25;s15d26;s16s25;s17s26;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;s60;s61;s66;s67;/rC:-9.5106,1.3574,0;-9.6211,3.0889,0;-10.5138,1.2934,0;-10.6243,3.0249,0;.868,-.4979,0;-2.0805,-4.5697,0;.868,1.5137,0;-3.9911,-5.1989,0;-3.1713,.3993,0;-4.1943,-1.0022,0;-9.0694,2.2548,0;;-2.8249,-3.901,0;1.736,-.0013,0;-2.2807,-5.5495,0;1.736,1.0058,0;-3.2372,-5.8645,0;-3.2751,-.5954,0;-4.8966,.5843,0;-11.0757,2.1268,0;0,1.0058,0;-3.7802,-4.2156,0;-3.9774,.9912,0;-5.0097,-.4144,0;3.2858,.5022,0;-2.2742,-7.179,0;3.3168,-.9992,0;-.2279,-9.8139,0;1.8218,-2.8692,0;1.9021,-10.9072,0;5.7675,-.1575,0;-2.8082,-10.0502,0;-.9238,-1.6841,0;-1.5118,-2.4948,0;5.2658,.7092,0;-2.7057,-9.054,0;-6.4084,2.771,0;-7.4354,1.3726,0;5.0973,-.8996,0;-1.8928,-10.4526,0;-5.5983,2.176,0;-6.6253,.7776,0;-7.3229,2.3663,0;-1.5143,-.8771,0;-2.4654,-2.1883,0;4.2858,.5023,0;-1.7269,-8.8413,0;3.3248,-3.9992,0;-.3265,-12.0478,0;.3241,-3.7392,0;3.6248,-11.0872,0;5.3221,-2.9939,0;1.4013,-13.4671,0;3.3195,-1.9992,0;.1794,-10.7272,0;3.3221,-2.9992,0;.5867,-11.6405,0;2.6938,-.3126,0;-1.6854,-6.3619,0;2.6938,1.3168,0;-3.2331,-6.8715,0;-5.7026,1.1762,0;-2.4666,-1.1837,0;4.1815,-.4969,0;-1.2224,-9.71,0;2.3195,-2.0018,0;1.0927,-10.3199,0;2.4495,-.5015,0;.3594,-9.0045,0;2.3241,-3.7339,0;1.7982,-11.9018,0;.8218,-2.8718,0;2.8154,-10.4999,0;4.3221,-2.9965,0;.994,-12.5538,0;-12.0737,2.0631,0;-.8675,1.5033,0;-4.524,-3.5472,0;-3.8692,1.9853,0;-5.9241,-.8192,0;-9.233,.9416,0;-9.3985,3.5366,0;-10.7344,.8447,0;-10.9001,3.4419,0;.8677,-.9979,0;-1.6056,-4.4131,0;.868,2.0137,0;-4.466,-5.3553,0;-2.7141,.6016,0;-4.2462,-1.4995,0;6.1719,.1365,0;6.1018,-.5293,0;-3.2976,-9.9477,0;-2.9609,-10.5263,0;-.5517,-2.018,0;-.5531,-1.3486,0;-1.7141,-2.952,0;-1.0784,-2.7441,0;5.1115,1.1848,0;5.7225,.9127,0;-2.7598,-8.5569,0;-3.2057,-9.0554,0;-6.6867,3.1864,0;-6.0473,3.1168,0;-7.6574,.9245,0;-7.9151,1.5138,0;5.5019,-1.1933,0;4.8484,-1.3333,0;-2.1416,-10.8863,0;-1.4881,-10.7462,0;-5.3777,2.6247,0;-5.1178,2.0376,0;-6.3494,.3605,0;-6.9874,.4328,0;-7.4419,2.8519,0;-1.7174,-.4202,0;-2.9627,-2.137,0;4.2338,.9996,0;-1.2708,-8.6364,0;3.8248,-3.9979,0;2.8248,-4.0005,0;3.3261,-4.4992,0;-.1229,-12.5044,0;-.5302,-11.5911,0;-.7832,-12.2514,0;-.1096,-3.4903,0;.7578,-3.988,0;.0752,-4.1729,0;3.9184,-10.6825,0;3.3312,-11.4919,0;4.0295,-11.3808,0;5.3208,-2.4939,0;5.3234,-3.4939,0;5.8221,-2.9926,0;1.858,-13.2634,0;.9447,-13.6707,0;1.605,-13.9237,0;3.8195,-1.9979,0;-.2772,-10.9309,0;2.8221,-3.0005,0;1.0434,-11.4368,0;2.8483,1.7923,0;-3.6364,-7.167,0;2.0683,-1.5695,0;1.1447,-9.8226,0;
DuplicatesDB13878_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13878_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13878_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13878_t0.sdf