CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101991_s0_p0 (2140)

Formula C₂₂H₂₇F₂NO₂

MW 375.46

InChIKey AFQBXLFNKPLFPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.92

logP 4.7713

PSA 21.7

MR 106.382

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.44072

PM7_Total_Energy_ev -4773.96681

PM7_Electronic_Energy_ev -36419.71898

PM7_Dipole_Debye 3.37915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 406.53

PM7_COSMO_Volue_cubic_ang 468.55

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.3386409027535726

OPENEYE_Name 1-[3-(4-fluorophenoxy)propyl]-4-[(~{S})-(4-fluorophenyl)-methoxy-methyl]piperidine

SMILES c1cc(ccc1C(C2CCN(CC2)CCCOc3ccc(cc3)F)OC)F

Canonical_SMILES CO[C@H](c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1)F

InChI 1/C22H27F2NO2/c1-26-22(17-3-5-19(23)6-4-17)18-11-14-25(15-12-18)13-2-16-27-21-9-7-20(24)8-10-21/h3-10,18,22H,2,11-16H2,1H3

InChI_3D 1S/C22H27F2NO2/c1-26-22(17-3-5-19(23)6-4-17)18-11-14-25(15-12-18)13-2-16-27-21-9-7-20(24)8-10-21/h3-10,18,22H,2,11-16H2,1H3/t22-/m1/s1

AuxInfo 1/0/N:18,19,1,2,5,6,7,8,3,4,13,14,20,15,16,21,9,17,11,12,10,22,26,27,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;;s19;s19;s9s17;s15s16s20;s10s21;s18s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;.8631,7.5104,0;1.7306,6.0079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7337,8.013,0;2.6012,6.5105,0;1.7656,-2.1083,0;.866,6.5104,0;3.0564,-3.6496,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4098,-2.6258,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,6.0104,0;.3569,-1.9837,0;3.6984,-4.4163,0;3.4731,8.0156,0;2.9209,-1.4628,0;.9273,-3.1324,0;.4297,7.7598,0;1.7299,5.5079,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7322,8.513,0;3.0334,6.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.0887,-3.0091,0;-.7308,-2.2424,0;-.7931,-2.9468,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL101991_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p0.sdf

Formula	C₂₂H₂₇F₂NO₂
MW	375.46
InChIKey	AFQBXLFNKPLFPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.92
logP	4.7713
PSA	21.7
MR	106.382
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.44072
PM7_Total_Energy_ev	-4773.96681
PM7_Electronic_Energy_ev	-36419.71898
PM7_Dipole_Debye	3.37915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	406.53
PM7_COSMO_Volue_cubic_ang	468.55
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.3386409027535726
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-[(~{S})-(4-fluorophenyl)-methoxy-methyl]piperidine
SMILES	c1cc(ccc1C(C2CCN(CC2)CCCOc3ccc(cc3)F)OC)F
Canonical_SMILES	CO[C@H](c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1)F
InChI	1/C22H27F2NO2/c1-26-22(17-3-5-19(23)6-4-17)18-11-14-25(15-12-18)13-2-16-27-21-9-7-20(24)8-10-21/h3-10,18,22H,2,11-16H2,1H3
InChI_3D	1S/C22H27F2NO2/c1-26-22(17-3-5-19(23)6-4-17)18-11-14-25(15-12-18)13-2-16-27-21-9-7-20(24)8-10-21/h3-10,18,22H,2,11-16H2,1H3/t22-/m1/s1
AuxInfo	1/0/N:18,19,1,2,5,6,7,8,3,4,13,14,20,15,16,21,9,17,11,12,10,22,26,27,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;;s19;s19;s9s17;s15s16s20;s10s21;s18s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;.8631,7.5104,0;1.7306,6.0079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7337,8.013,0;2.6012,6.5105,0;1.7656,-2.1083,0;.866,6.5104,0;3.0564,-3.6496,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4098,-2.6258,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,6.0104,0;.3569,-1.9837,0;3.6984,-4.4163,0;3.4731,8.0156,0;2.9209,-1.4628,0;.9273,-3.1324,0;.4297,7.7598,0;1.7299,5.5079,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7322,8.513,0;3.0334,6.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.0887,-3.0091,0;-.7308,-2.2424,0;-.7931,-2.9468,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL101991_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p0.sdf