CompChem-Database: details for selected entry

CHEMBL100408_p7 (433)

FormulaC27H32F3N2
MW441.56
InChIKeyGUEOGABVYDIVQU-PSUONVIGNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms64
Number_Heavy_Atoms32
Number_Rings3
Number_Bonds66
Rotat_Bonds11
Unbranched_Chain3
Chiral_Centers0
ONatoms2
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations1
XLogP30
XLogP7.01
logP4.6627
PSA7.68
MR125.762
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol63.39538
PM7_Total_Energy_ev-5510.40917
PM7_Electronic_Energy_ev-48024.3497
PM7_Dipole_Debye15.74887
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.725
PM7_LUMO_Energy_ev-3.941
PM7_COSMO_Area_square_ang448.98
PM7_COSMO_Volue_cubic_ang570.54
PM7_Electron_Affinity_ev3.941
PM7_Ionization_Energy_ev11.725
PM7_Energy_Gap_ev7.784
PM7_Global_Hardness_ev3.892
PM7_Global_Softness_ev0.2569373072970195
PM7_Chemical_Potential_ev-7.833
PM7_Electronigativity_ev7.833
PM7_Back_Donation_Energy_ev-0.973
PM7_Electrophilicity_ev7.88230845323741
OPENEYE_Name(~{S})-4,4-bis(4-fluorophenyl)butyl-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]-methyl-ammonium
SMILESc1cc(ccc1CN(C)CC[NH+](C)CCCC(c2ccc(cc2)F)c3ccc(cc3)F)F
Canonical_SMILESC[N@H+](CCN(Cc1ccc(cc1)F)C)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI1/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3/p+1/fC27H32F3N2/h31H/q+1
InChI_3D1S/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3/p+1
AuxInfo1/1/N:20,19,22,23,1,2,3,4,5,6,7,8,9,10,11,12,24,26,25,21,13,14,15,16,17,18,27,30,31,32,29,28/E:(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)(25,26)(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;;s22;s22;;s25;s14s15s23;s19s21s25;s20s24s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;5.6897,-7.8801,0;4.1872,-7.0126,0;6.4347,-3.1199,0;7.9372,-3.9874,0;-.8675,1.5027,0;.8675,1.5027,0;5.1871,-8.7507,0;3.6846,-7.8832,0;6.9373,-2.2493,0;8.4398,-3.1168,0;;5.1872,-7.0155,0;6.9372,-3.9845,0;0,2.0104,0;4.182,-8.7566,0;7.9424,-2.2434,0;-.866,-2.5,0;3.0981,-2.634,0;0,-1,0;4.3301,-4.5,0;5.1962,-5,0;3.4641,-4,0;.866,-2.5,0;1.7321,-3,0;6.0622,-5.5,0;0,-2,0;2.5981,-3.5,0;0,3.0104,0;3.682,-9.6226,0;8.4424,-1.3774,0;-1.3001,.2469,0;1.3001,.2469,0;6.1897,-7.8794,0;3.9378,-6.5793,0;5.9347,-3.1206,0;8.1866,-4.4207,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4384,-9.1829,0;3.1846,-7.8817,0;6.686,-1.8171,0;8.9398,-3.1183,0;-1.116,-2.067,0;-.616,-2.933,0;-1.299,-2.75,0;2.6651,-2.384,0;3.5311,-2.884,0;3.3481,-2.201,0;.5,-1,0;-.5,-1,0;4.0801,-4.933,0;4.5801,-4.067,0;5.4462,-4.567,0;4.9462,-5.433,0;3.2141,-4.433,0;3.7141,-3.567,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;6.4952,-5.75,0;2.3481,-3.933,0;
DuplicatesCHEMBL100408_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.sdf