CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193214_p0 (2535691)

Formula C₂₂H₂₄ClF₃N₂O₂

MW 440.9

InChIKey AQUFNTHIVYHWCM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 5.2978

PSA 41.57

MR 114.844

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.83086

PM7_Total_Energy_ev -5653.5719

PM7_Electronic_Energy_ev -42091.63444

PM7_Dipole_Debye 7.48503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 444.62

PM7_COSMO_Volue_cubic_ang 505.47

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.861065876777251

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

SMILES c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)CC(=O)Nc3cccc(c3C)Cl

Canonical_SMILES O=C(Nc1cccc(c1C)Cl)CN1CCC(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)/f/h27H

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)

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:54nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.0383,-3.4676,0;-3.2469,2.1316,0;3.3929,-2.7037,0;3.695,-4.4124,0;-2.383,2.6354,0;-4.1181,2.6329,0;2.0643,-3.8197,0;2.4077,-2.875,0;2.7062,-4.5932,0;-3.2528,4.1367,0;-2.3816,3.6354,0;-4.1255,3.638,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.2513,5.1367,0;1.7656,-2.1083,0;0,3.0104,0;2.3647,-5.5331,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;1.1236,-1.3417,0;3.3045,-5.8746,0;1.4248,-5.1915,0;2.0231,-6.4729,0;-4.9923,4.1368,0;4.5306,-3.3798,0;-3.2454,1.6316,0;3.5637,-2.2338,0;4.0177,-4.7943,0;-1.9496,2.386,0;-4.5501,2.381,0;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;-3.7513,5.1375,0;-2.7513,5.136,0;-3.2506,5.6367,0;1.3823,-2.4294,0;2.149,-1.7873,0;.5,3.0104,0;-.5,3.0104,0;-.866,5.0104,0;

Duplicates CHEMBL5193214_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p0.sdf

Formula	C₂₂H₂₄ClF₃N₂O₂
MW	440.9
InChIKey	AQUFNTHIVYHWCM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	5.2978
PSA	41.57
MR	114.844
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.83086
PM7_Total_Energy_ev	-5653.5719
PM7_Electronic_Energy_ev	-42091.63444
PM7_Dipole_Debye	7.48503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	444.62
PM7_COSMO_Volue_cubic_ang	505.47
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.861065876777251
OPENEYE_Name	~{N}-(3-chloro-2-methyl-phenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]-1-piperidyl]acetamide
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)CC(=O)Nc3cccc(c3C)Cl
Canonical_SMILES	O=C(Nc1cccc(c1C)Cl)CN1CCC(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)/f/h27H
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)
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:54nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.0383,-3.4676,0;-3.2469,2.1316,0;3.3929,-2.7037,0;3.695,-4.4124,0;-2.383,2.6354,0;-4.1181,2.6329,0;2.0643,-3.8197,0;2.4077,-2.875,0;2.7062,-4.5932,0;-3.2528,4.1367,0;-2.3816,3.6354,0;-4.1255,3.638,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.2513,5.1367,0;1.7656,-2.1083,0;0,3.0104,0;2.3647,-5.5331,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;1.1236,-1.3417,0;3.3045,-5.8746,0;1.4248,-5.1915,0;2.0231,-6.4729,0;-4.9923,4.1368,0;4.5306,-3.3798,0;-3.2454,1.6316,0;3.5637,-2.2338,0;4.0177,-4.7943,0;-1.9496,2.386,0;-4.5501,2.381,0;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;-3.7513,5.1375,0;-2.7513,5.136,0;-3.2506,5.6367,0;1.3823,-2.4294,0;2.149,-1.7873,0;.5,3.0104,0;-.5,3.0104,0;-.866,5.0104,0;
Duplicates	CHEMBL5193214_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193214_p0.sdf