CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193214_p7 (2535692)

Formula C₂₂H₂₅ClF₃N₂O₂

MW 441.9

InChIKey AQUFNTHIVYHWCM-LNPGYDSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 5.512

PSA 42.77

MR 115.806

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.43615

PM7_Total_Energy_ev -5660.80535

PM7_Electronic_Energy_ev -42050.20255

PM7_Dipole_Debye 14.79665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.914

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 450.13

PM7_COSMO_Volue_cubic_ang 502.97

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 11.914

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -8.0095

PM7_Electronigativity_ev 8.0095

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 8.215147938276347

OPENEYE_Name ~{N}-(3-chloro-2-methyl-phenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-ium-1-yl]acetamide

SMILES c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)CC(=O)Nc3cccc(c3C)Cl

Canonical_SMILES O=C(Nc1cccc(c1C)Cl)C[N@@H+]1CC[C@H](CC1)OCc1cccc(c1)C(F)(F)F

InChI 1/C22H24ClF3N2O2/c1-15-19(23)6-3-7-20(15)27-21(29)13-28-10-8-18(9-11-28)30-14-16-4-2-5-17(12-16)22(24,25)26/h2-7,12,18H,8-11,13-14H2,1H3,(H,27,29)/p+1/fC22H25ClF3N2O2/h27-28H/q+1

InChI_3D 1S/C22H24ClF3N2O2/c1-15-19(23)6-3-7-20(15)27-21(29)13-28-10-8-18(9-11-28)30-14-16-4-2-5-17(12-16)22(24,25)26/h2-7,12,18H,8-11,13-14H2,1H3,(H,27,29)/p+1

AuxInfo 1/1/N:19,1,2,3,4,6,5,14,15,16,17,7,21,20,10,8,9,18,12,11,13,22,30,27,28,29,24,23,25,26/E:(8,9)(10,11)(24,25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+NOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;;s5d10;d6s10;;;;s14;s15;s14s15;s10;s8;s13;s9;s16s17s21;s11s13;d13;s18s20;s22;s22;s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:4.0383,-3.4676,0;3.7083,6.4065,0;3.3929,-2.7037,0;3.695,-4.4124,0;3.0607,5.6445,0;3.3677,7.3523,0;2.0643,-3.8197,0;2.4077,-2.875,0;2.7062,-4.5932,0;1.7354,6.7644,0;2.0759,5.8187,0;2.3795,7.536,0;1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7506,6.9385,0;1.7656,-2.1083,0;1.1275,3.3488,0;2.3647,-5.5331,0;0,2.0104,0;1.4316,5.0539,0;2.7563,3.938,0;1.1236,-1.3417,0;3.3045,-5.8746,0;1.4248,-5.1915,0;2.0231,-6.4729,0;2.0407,8.4769,0;4.5306,-3.3798,0;4.2003,6.3173,0;3.5637,-2.2338,0;4.0177,-4.7943,0;3.2301,5.1741,0;3.6916,7.7332,0;1.5717,-3.9054,0;-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;.8377,7.4309,0;.6636,6.4462,0;.2583,7.0256,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5099,3.0266,0;.7451,3.6709,0;.9394,5.1417,0;-.3221,2.3928,0;

Duplicates CHEMBL5193214_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p7.sdf

Formula	C₂₂H₂₅ClF₃N₂O₂
MW	441.9
InChIKey	AQUFNTHIVYHWCM-LNPGYDSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	5.512
PSA	42.77
MR	115.806
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.43615
PM7_Total_Energy_ev	-5660.80535
PM7_Electronic_Energy_ev	-42050.20255
PM7_Dipole_Debye	14.79665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.914
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	450.13
PM7_COSMO_Volue_cubic_ang	502.97
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	11.914
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-8.0095
PM7_Electronigativity_ev	8.0095
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	8.215147938276347
OPENEYE_Name	~{N}-(3-chloro-2-methyl-phenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-ium-1-yl]acetamide
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)CC(=O)Nc3cccc(c3C)Cl
Canonical_SMILES	O=C(Nc1cccc(c1C)Cl)C[N@@H+]1CC[C@H](CC1)OCc1cccc(c1)C(F)(F)F
InChI	1/C22H24ClF3N2O2/c1-15-19(23)6-3-7-20(15)27-21(29)13-28-10-8-18(9-11-28)30-14-16-4-2-5-17(12-16)22(24,25)26/h2-7,12,18H,8-11,13-14H2,1H3,(H,27,29)/p+1/fC22H25ClF3N2O2/h27-28H/q+1
InChI_3D	1S/C22H24ClF3N2O2/c1-15-19(23)6-3-7-20(15)27-21(29)13-28-10-8-18(9-11-28)30-14-16-4-2-5-17(12-16)22(24,25)26/h2-7,12,18H,8-11,13-14H2,1H3,(H,27,29)/p+1
AuxInfo	1/1/N:19,1,2,3,4,6,5,14,15,16,17,7,21,20,10,8,9,18,12,11,13,22,30,27,28,29,24,23,25,26/E:(8,9)(10,11)(24,25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+NOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;;s5d10;d6s10;;;;s14;s15;s14s15;s10;s8;s13;s9;s16s17s21;s11s13;d13;s18s20;s22;s22;s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:4.0383,-3.4676,0;3.7083,6.4065,0;3.3929,-2.7037,0;3.695,-4.4124,0;3.0607,5.6445,0;3.3677,7.3523,0;2.0643,-3.8197,0;2.4077,-2.875,0;2.7062,-4.5932,0;1.7354,6.7644,0;2.0759,5.8187,0;2.3795,7.536,0;1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7506,6.9385,0;1.7656,-2.1083,0;1.1275,3.3488,0;2.3647,-5.5331,0;0,2.0104,0;1.4316,5.0539,0;2.7563,3.938,0;1.1236,-1.3417,0;3.3045,-5.8746,0;1.4248,-5.1915,0;2.0231,-6.4729,0;2.0407,8.4769,0;4.5306,-3.3798,0;4.2003,6.3173,0;3.5637,-2.2338,0;4.0177,-4.7943,0;3.2301,5.1741,0;3.6916,7.7332,0;1.5717,-3.9054,0;-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;.8377,7.4309,0;.6636,6.4462,0;.2583,7.0256,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5099,3.0266,0;.7451,3.6709,0;.9394,5.1417,0;-.3221,2.3928,0;
Duplicates	CHEMBL5193214_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p7.sdf