CompChem-Database: details for selected entry

DB09027_p0_t0 (8674)

FormulaC49H54F2N8O6
MW889.02
InChIKeyVRTWBAAJJOHBQU-HUJIMSJXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms65
Number_Rings10
Number_Bonds128
Rotat_Bonds16
Unbranched_Chain2
Chiral_Centers6
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP8.06
logP9.2649
PSA174.64
MR247.101
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-212.51463
PM7_Total_Energy_ev-10939.83283
PM7_Electronic_Energy_ev-132503.28365
PM7_Dipole_Debye6.70585
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.498
PM7_LUMO_Energy_ev-0.916
PM7_COSMO_Area_square_ang804.95
PM7_COSMO_Volue_cubic_ang1053.74
PM7_Electron_Affinity_ev0.916
PM7_Ionization_Energy_ev8.498
PM7_Energy_Gap_ev7.582
PM7_Global_Hardness_ev3.791
PM7_Global_Softness_ev0.2637826431020839
PM7_Chemical_Potential_ev-4.707
PM7_Electronigativity_ev4.707
PM7_Back_Donation_Energy_ev-0.94775
PM7_Electrophilicity_ev2.922164204695331
OPENEYE_Namemethyl ~{N}-[(1~{S})-1-[(6~{S})-6-[4-[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]-1~{H}-benzimidazol-5-yl]fluoren-2-yl]-1~{H}-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methyl-propyl]carbamate
SMILESc1cc-2c(cc1c3ccc4c(c3)nc([nH]4)C5C6CCC(C6)N5C(=O)C(C(C)C)NC(=O)OC)C(c7c2ccc(c7)c8c[nH]c(n8)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(n1)c1ccc3c(c1)C(F)(F)c1c3ccc(c1)c1ccc3c(c1)nc([nH]3)[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)/f/h52-53,56-57H
InChI_3D1S/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)/t29-,30+,38-,39-,40-,41-/m0/s1
AuxInfo1/1/N:40,41,42,43,44,45,27,1,2,5,28,3,4,6,29,30,32,7,8,9,31,10,33,48,49,11,13,12,36,37,14,15,16,17,19,18,20,35,46,47,34,22,21,23,24,25,26,39,38,64,65,52,53,50,51,56,57,54,55,58,59,60,61,62,63/E:(1,2)(3,4)(15,16)(50,51)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;s1d7;s2d8;s5d9s11;s3;s4s14;s7d14;s8d15;s9;s6d18;d10s12;;;;;;;;s27;;s29;;;;s21;s22s31;s27s32s34;s28s32;s16s17;s29s30s31s33;;;;;;;s23;s24;s40s41s46;s42s43s47;s18d21;s20d22;s10s22;s19s21;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;s52;s53;s56;s57;/rC:-.8653,-2.5135,0;-4.9684,-3.8542,0;-1.7378,-3.0195,0;-3.9627,-3.7425,0;;.868,.5079,0;-1.7377,-1.0066,0;-5.1581,-2.1078,0;.868,-1.5037,0;-7.2334,-2.406,0;-.8653,-1.507,0;-5.5661,-3.0369,0;0,-1.0058,0;-2.6045,-2.5135,0;-3.556,-2.8213,0;-2.6045,-1.507,0;-4.1537,-2.0039,0;1.736,-1.0071,0;1.736,0,0;-6.5602,-3.1455,0;3.2858,-.5036,0;-8.0392,-3.8109,0;-11.8005,-4.7858,0;3.2106,-2.0971,0;-14.1923,-4.6791,0;4.3546,-4.2003,0;6.7659,-.8111,0;6.5877,-1.8134,0;-8.9813,-7.5708,0;-8.1187,-7.0605,0;-8.589,-5.6534,0;5.3889,-1.0729,0;-9.9869,-6.4682,0;5.0358,-.5035,0;-9.3349,-4.9872,0;5.9744,-.1587,0;5.6326,-2.1658,0;-3.5564,-1.1894,0;-8.9919,-6.5686,0;-12.8224,-6.7747,0;-14.2201,-6.5593,0;1.8706,-3.8873,0;2.6767,-5.0493,0;-15.5893,-5.703,0;5.6765,-5.3194,0;-12.607,-5.377,0;3.0326,-3.0812,0;-13.4136,-5.9681,0;2.8547,-4.0652,0;2.6938,-1.3184,0;-7.0585,-4.0142,0;-8.1474,-2.8123,0;2.6938,.311,0;-10.1988,-5.4909,0;4.8576,-1.5058,0;-13.1982,-4.5704,0;4.0167,-3.2591,0;-11.9092,-3.7917,0;2.4473,-1.451,0;-14.7834,-3.8726,0;3.7085,-4.9635,0;-14.5952,-5.5943,0;5.3386,-4.3782,0;-3.1436,-.2786,0;-4.4197,-.6846,0;-.4321,-2.7631,0;-5.1697,-4.3119,0;-1.7385,-3.5195,0;-3.667,-4.1457,0;-.4337,.2487,0;.868,1.0079,0;-1.7384,-.5066,0;-5.4527,-1.7038,0;.8677,-2.0037,0;-7.1306,-1.9167,0;7.0136,-.3767,0;7.2361,-.9812,0;7.0877,-1.8131,0;6.6758,-2.3055,0;-8.8054,-8.0388,0;-9.4728,-7.6628,0;-7.8013,-6.6741,0;-7.7932,-7.4401,0;-8.2968,-5.2477,0;-8.155,-5.9016,0;4.9454,-1.3038,0;5.0515,-.7038,0;-9.9849,-6.9682,0;-10.4839,-6.5225,0;4.9482,-.0112,0;-9.6305,-4.584,0;6.0584,.3342,0;5.5451,-2.6581,0;-12.4191,-6.4791,0;-13.2257,-7.0703,0;-12.5268,-7.178,0;-13.9246,-6.9626,0;-14.5157,-6.156,0;-14.6234,-6.8549,0;1.9596,-3.3953,0;1.7817,-4.3793,0;1.3786,-3.7983,0;2.1847,-4.9603,0;3.1687,-5.1382,0;2.5878,-5.5413,0;-15.5349,-6.2001,0;-15.6436,-5.206,0;-16.0863,-5.7574,0;6.1471,-5.1505,0;5.2059,-5.4884,0;5.8455,-5.79,0;-12.3114,-5.7803,0;2.5406,-2.9922,0;-13.7092,-5.5649,0;3.3467,-4.1542,0;-8.5807,-2.5628,0;2.8483,.7865,0;-12.9967,-4.1128,0;4.3397,-2.8775,0;
DuplicatesDB09027_p0_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09027_p0_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09027_p0_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09027_p0_t0.sdf