CompChem-Database: details for selected entry

CHEMBL100141_p0 (153)

FormulaC25H23F6NO2
MW483.46
InChIKeyIEYWODZRHHRXAA-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms57
Number_Heavy_Atoms34
Number_Rings4
Number_Bonds60
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers2
ONatoms3
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations1
XLogP30
XLogP6.65
logP7.1776
PSA25.61
MR117.276
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-303.58968
PM7_Total_Energy_ev-6951.22964
PM7_Electronic_Energy_ev-55950.86021
PM7_Dipole_Debye6.04386
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.931
PM7_LUMO_Energy_ev-1.171
PM7_COSMO_Area_square_ang439.66
PM7_COSMO_Volue_cubic_ang549.72
PM7_Electron_Affinity_ev1.171
PM7_Ionization_Energy_ev8.931
PM7_Energy_Gap_ev7.76
PM7_Global_Hardness_ev3.88
PM7_Global_Softness_ev0.25773195876288657
PM7_Chemical_Potential_ev-5.051
PM7_Electronigativity_ev5.051
PM7_Back_Donation_Energy_ev-0.97
PM7_Electrophilicity_ev3.28770631443299
OPENEYE_Name(1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-furylmethyl)-2-phenyl-piperidine
SMILESc1ccc(cc1)C2C(CCCN2Cc3ccco3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F
Canonical_SMILESFC(c1cc(CO[C@H]2CCCN([C@H]2c2ccccc2)Cc2ccco2)cc(c1)C(F)(F)F)(F)F
InChI1/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2
InChI_3D1S/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2/t22-,23-/m0/s1
AuxInfo1/0/N:1,2,3,17,4,5,6,7,18,19,11,8,9,10,23,22,13,12,14,15,16,21,20,24,25,29,30,31,32,33,34,26,27,28/E:(2,3)(6,7)(12,13)(19,20)(24,25)(26,27,28,29,30,31)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;;d4;d5s6;d8s9;s8d10;d9s10;d7;;s17;s17;s12;s18s20;s13;s16;s14;s15;s19s20s23;s11s16;s21s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;-.5015,5.5528,0;2.9378,.2523,0;3.2424,1.9603,0;-.8097,4.5999,0;1.5001,-3.7946,0;3.1326,-3.2067,0;2.8255,-4.9143,0;.4984,5.5516,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,3.0104,0;1.1897,-5.4994,0;4.463,-4.3274,0;0,2.0104,0;.8121,4.6017,0;1.4629,-1.1481,0;1.9526,-6.1458,0;.4268,-4.8529,0;.5432,-6.2623,0;4.6399,-3.3432,0;4.286,-5.3116,0;5.4472,-4.5043,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;-.7955,5.9573,0;2.6168,-.1311,0;3.0737,2.431,0;-1.2852,4.4453,0;1.008,-3.7061,0;3.4542,-2.8238,0;2.9936,-5.3853,0;.7915,5.9567,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;.5,3.0104,0;-.5,3.0104,0;
DuplicatesCHEMBL100141_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p0.sdf