CompChem-Database: details for selected entry

DB09027_p0_t1 (8675)

FormulaC49H55F2N8O6
MW890.02
InChIKeyVRTWBAAJJOHBQU-BPIIPFRVNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms120
Number_Heavy_Atoms65
Number_Rings10
Number_Bonds129
Rotat_Bonds16
Unbranched_Chain2
Chiral_Centers6
ONatoms14
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors5
OpenEye_HB_Acceptors5
Lipinski_HB_Donors5
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP8.39
logP9.4791
PSA177.54
MR248.064
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-81.25646
PM7_Total_Energy_ev-10947.66609
PM7_Electronic_Energy_ev-127225.96847
PM7_Dipole_Debye31.12852
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.239
PM7_LUMO_Energy_ev-3.966
PM7_COSMO_Area_square_ang846.98
PM7_COSMO_Volue_cubic_ang1056.98
PM7_Electron_Affinity_ev3.966
PM7_Ionization_Energy_ev10.239
PM7_Energy_Gap_ev6.273
PM7_Global_Hardness_ev3.1365
PM7_Global_Softness_ev0.3188267176789415
PM7_Chemical_Potential_ev-7.1025
PM7_Electronigativity_ev7.1025
PM7_Back_Donation_Energy_ev-0.784125
PM7_Electrophilicity_ev8.041687589670014
OPENEYE_Namemethyl ~{N}-[(1~{S})-1-[(6~{S})-6-[5-[9,9-difluoro-7-[2-[(1~{R},3~{S},4~{S})-2-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3~{H}-benzimidazol-5-yl]fluoren-2-yl]-1~{H}-imidazol-3-ium-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methyl-propyl]carbamate
SMILESc1cc-2c(cc1c3ccc4c(c3)[nH]c(n4)C5C6CCC(C6)N5C(=O)C(C(C)C)NC(=O)OC)C(c7c2ccc(c7)c8c[nH+]c([nH]8)C9CC1(CC1)CN9C(=O)C(C(C)C)NC(=O)OC)(F)F
Canonical_SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1[nH]cc([nH]1)c1ccc3c(c1)C(F)(F)c1c3ccc(c1)c1ccc3c(c1)[nH]c(n3)[C@@H]1[C@H]3CC[C@@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C3)CC2)C(C)C
InChI1/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/p+1/fC49H55F2N8O6/h52,54-57H/q+1
InChI_3D1S/C49H55F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41,52,55H,7,11,15-17,21,23H2,1-6H3,(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1
AuxInfo1/1/N:40,41,42,43,44,45,27,1,2,5,28,3,4,6,29,30,32,7,8,9,31,10,33,48,49,11,13,12,36,37,14,15,16,17,18,19,20,35,46,47,34,22,21,23,24,25,26,39,38,64,65,53,50,51,52,56,57,54,55,58,59,60,61,62,63/E:(1,2)(3,4)(15,16)(50,51)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;s1d7;s2d8;s5d9s11;s3;s4s14;s7d14;s8d15;s6;s9d18;d10s12;;;;;;;;s27;;s29;;;;s21;s22s31;s27s32s34;s28s32;s16s17;s29s30s31s33;;;;;;;s23;s24;s40s41s46;s42s43s47;s18d21;s19s21;s20s22;s10d22;s23s33s35;s24s34s37;s25s46;s26s47;d23;d24;d25;d26;s25s44;s26s45;s38;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s51;s52;s53;s56;s57;/rC:-1.5224,2.8829,0;-5.6312,4.2058,0;-2.3971,3.3851,0;-4.6251,4.0985,0;;.868,-.4979,0;-2.3883,1.3722,0;-5.8134,2.4587,0;.868,1.5137,0;-7.8867,2.745,0;-1.5181,1.8764,0;-6.2254,3.386,0;0,1.0058,0;-3.2616,2.8754,0;-4.2144,3.1791,0;-3.2573,1.8689,0;-4.8085,2.3591,0;1.736,-.0013,0;1.736,1.0058,0;-7.22,3.4903,0;3.2858,.5022,0;-8.6999,4.1482,0;-11.7823,5.4068,0;6.2852,-1.5738,0;-14.1735,5.2857,0;7.5137,-3.6287,0;5.6415,2.1518,0;6.5971,1.8009,0;-9.6647,7.9024,0;-8.7989,7.3973,0;-9.2608,5.9874,0;5.6582,.7502,0;-10.6635,6.7937,0;5.0358,.5023,0;-10.0026,5.3167,0;4.8607,1.4868,0;6.777,.7989,0;-4.2078,1.5472,0;-9.6692,6.9002,0;-12.8163,7.3895,0;-14.2127,7.1656,0;8.5081,-1.3311,0;9.0983,-2.6163,0;-15.5766,6.3011,0;9.1378,-4.2306,0;-12.5925,5.9931,0;7.2229,-1.9213,0;-13.4026,6.5794,0;8.1606,-2.2688,0;2.6938,-.3126,0;2.6938,1.3168,0;-7.7176,4.358,0;-8.8018,3.1518,0;-10.8696,5.8152,0;5.9914,.1514,0;-13.1787,5.183,0;6.8754,-2.859,0;-11.885,4.4121,0;5.5155,-2.2121,0;-14.7597,4.4756,0;7.1662,-4.5664,0;-14.5819,6.1984,0;8.4995,-3.4608,0;-3.791,.6381,0;-5.0689,1.0387,0;-1.0903,3.1343,0;-5.8345,4.6626,0;-2.3999,3.8851,0;-4.3311,4.503,0;-.4327,-.2506,0;.8677,-.9979,0;-2.3869,.8722,0;-6.1063,2.0534,0;.868,2.0137,0;-7.7818,2.2561,0;5.2573,2.4717,0;5.8913,2.5849,0;6.6844,2.2932,0;7.0971,1.8014,0;-9.4915,8.3715,0;-10.1567,7.9914,0;-8.4793,7.0128,0;-8.4758,7.7789,0;-8.9661,5.5834,0;-8.8282,6.2382,0;5.8079,.2732,0;5.2358,.4827,0;-10.6645,7.2937,0;-11.1609,6.845,0;4.9483,.01,0;-10.2958,4.9117,0;4.3901,1.6558,0;7.2463,.6265,0;-12.4112,7.0963,0;-13.2213,7.6826,0;-12.5231,7.7945,0;-14.5058,6.7606,0;-13.9195,7.5707,0;-14.6177,7.4588,0;8.0393,-1.1573,0;8.9769,-1.5048,0;8.6818,-.8622,0;9.272,-2.1474,0;8.9245,-3.0851,0;9.5671,-2.79,0;-15.5252,6.7985,0;-15.6279,5.8038,0;-16.0739,6.3525,0;9.5227,-3.9115,0;8.753,-4.5498,0;9.457,-4.6155,0;-12.2993,6.3981,0;7.3967,-1.4524,0;-13.6957,6.1743,0;7.9869,-2.7376,0;2.8483,1.7923,0;-7.5138,4.8146,0;-9.2344,2.901,0;-12.9745,4.7266,0;6.3825,-2.9429,0;
DuplicatesDB09027_p0_t1;DB09027_p7_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09027_p0_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09027_p0_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09027_p0_t1.sdf