CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100141_p0 (153)

Formula C₂₅H₂₃F₆NO₂

MW 483.46

InChIKey IEYWODZRHHRXAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.65

logP 7.1776

PSA 25.61

MR 117.276

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.58968

PM7_Total_Energy_ev -6951.22964

PM7_Electronic_Energy_ev -55950.86021

PM7_Dipole_Debye 6.04386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 439.66

PM7_COSMO_Volue_cubic_ang 549.72

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 3.28770631443299

OPENEYE_Name (1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-furylmethyl)-2-phenyl-piperidine

SMILES c1ccc(cc1)C2C(CCCN2Cc3ccco3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cc(CO[C@H]2CCCN([C@H]2c2ccccc2)Cc2ccco2)cc(c1)C(F)(F)F)(F)F

InChI 1/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_3D 1S/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

AuxInfo 1/0/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;

Duplicates CHEMBL100141_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

Formula	C₂₅H₂₃F₆NO₂
MW	483.46
InChIKey	IEYWODZRHHRXAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.65
logP	7.1776
PSA	25.61
MR	117.276
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.58968
PM7_Total_Energy_ev	-6951.22964
PM7_Electronic_Energy_ev	-55950.86021
PM7_Dipole_Debye	6.04386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	439.66
PM7_COSMO_Volue_cubic_ang	549.72
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	3.28770631443299
OPENEYE_Name	(1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-furylmethyl)-2-phenyl-piperidine
SMILES	c1ccc(cc1)C2C(CCCN2Cc3ccco3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cc(CO[C@H]2CCCN([C@H]2c2ccccc2)Cc2ccco2)cc(c1)C(F)(F)F)(F)F
InChI	1/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_3D	1S/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
AuxInfo	1/0/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;
Duplicates	CHEMBL100141_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