CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101991_s0_p7 (2141)

Formula C₂₂H₂₈F₂NO₂

MW 376.47

InChIKey AFQBXLFNKPLFPM-RKNJYBCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.9855

PSA 22.9

MR 107.345

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.06844

PM7_Total_Energy_ev -4781.47839

PM7_Electronic_Energy_ev -38085.82576

PM7_Dipole_Debye 11.26529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.068

PM7_LUMO_Energy_ev -3.47

PM7_COSMO_Area_square_ang 396.76

PM7_COSMO_Volue_cubic_ang 474.37

PM7_Electron_Affinity_ev 3.47

PM7_Ionization_Energy_ev 12.068

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -7.769

PM7_Electronigativity_ev 7.769

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 7.0199303326354965

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

SMILES c1cc(ccc1C(C2CC[NH+](CC2)CCCOc3ccc(cc3)F)OC)F

Canonical_SMILES CO[C@H](c1ccc(cc1)F)[C@@H]1CC[N@H+](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/p+1/fC22H28F2NO2/h25H/q+1

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/p+1/t22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-3.3668,7.3464,0;-1.7352,6.7562,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-3.0248,8.2916,0;-1.3933,7.7014,0;1.7656,-2.1083,0;-2.7202,6.5835,0;3.0564,-3.6496,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4098,-2.6258,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-3.0604,5.6431,0;.3569,-1.9837,0;3.6984,-4.4163,0;-1.6962,9.4143,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.8589,7.2579,0;-1.4136,6.3733,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL101991_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p7.sdf

Formula	C₂₂H₂₈F₂NO₂
MW	376.47
InChIKey	AFQBXLFNKPLFPM-RKNJYBCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.9855
PSA	22.9
MR	107.345
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.06844
PM7_Total_Energy_ev	-4781.47839
PM7_Electronic_Energy_ev	-38085.82576
PM7_Dipole_Debye	11.26529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.068
PM7_LUMO_Energy_ev	-3.47
PM7_COSMO_Area_square_ang	396.76
PM7_COSMO_Volue_cubic_ang	474.37
PM7_Electron_Affinity_ev	3.47
PM7_Ionization_Energy_ev	12.068
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-7.769
PM7_Electronigativity_ev	7.769
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	7.0199303326354965
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-[(~{S})-(4-fluorophenyl)-methoxy-methyl]piperidin-1-ium
SMILES	c1cc(ccc1C(C2CC[NH+](CC2)CCCOc3ccc(cc3)F)OC)F
Canonical_SMILES	CO[C@H](c1ccc(cc1)F)[C@@H]1CC[N@H+](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/p+1/fC22H28F2NO2/h25H/q+1
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/p+1/t22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-3.3668,7.3464,0;-1.7352,6.7562,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-3.0248,8.2916,0;-1.3933,7.7014,0;1.7656,-2.1083,0;-2.7202,6.5835,0;3.0564,-3.6496,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4098,-2.6258,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-3.0604,5.6431,0;.3569,-1.9837,0;3.6984,-4.4163,0;-1.6962,9.4143,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.8589,7.2579,0;-1.4136,6.3733,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL101991_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101991_s0_p7.sdf