CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193774 (2536316)

Formula C₁₆H₂₁F₂NO₂

MW 297.35

InChIKey DCNIZPLIJWEEQY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.0275

PSA 38.33

MR 78.4427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.51138

PM7_Total_Energy_ev -3957.0562

PM7_Electronic_Energy_ev -25040.48997

PM7_Dipole_Debye 6.88912

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 332.38

PM7_COSMO_Volue_cubic_ang 355.65

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.1843048441926345

OPENEYE_Name ~{N}-(4-cyclohexylphenyl)-2-(2,2-difluoroethoxy)acetamide

SMILES c1cc(ccc1C2CCCCC2)NC(=O)COCC(F)F

Canonical_SMILES FC(COCC(=O)Nc1ccc(cc1)C1CCCCC1)F

InChI 1/C16H21F2NO2/c17-15(18)10-21-11-16(20)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H21F2NO2/c17-15(18)10-21-11-16(20)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2,(H,19,20)

AuxInfo 1/1/N:8,9,10,11,12,1,2,3,4,15,14,13,5,6,16,7,20,21,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s11s12;s7;;s15;s6s7;d7;s14s15;s16;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-.866,4.5104,0;-.866,6.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.866,7.5104,0;.134,7.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.866,8.0104,0;.433,3.2604,0;

Duplicates CHEMBL5193774

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193774.sdf

Formula	C₁₆H₂₁F₂NO₂
MW	297.35
InChIKey	DCNIZPLIJWEEQY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.0275
PSA	38.33
MR	78.4427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.51138
PM7_Total_Energy_ev	-3957.0562
PM7_Electronic_Energy_ev	-25040.48997
PM7_Dipole_Debye	6.88912
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	332.38
PM7_COSMO_Volue_cubic_ang	355.65
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.1843048441926345
OPENEYE_Name	~{N}-(4-cyclohexylphenyl)-2-(2,2-difluoroethoxy)acetamide
SMILES	c1cc(ccc1C2CCCCC2)NC(=O)COCC(F)F
Canonical_SMILES	FC(COCC(=O)Nc1ccc(cc1)C1CCCCC1)F
InChI	1/C16H21F2NO2/c17-15(18)10-21-11-16(20)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H21F2NO2/c17-15(18)10-21-11-16(20)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2,(H,19,20)
AuxInfo	1/1/N:8,9,10,11,12,1,2,3,4,15,14,13,5,6,16,7,20,21,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s11s12;s7;;s15;s6s7;d7;s14s15;s16;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-.866,4.5104,0;-.866,6.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.866,7.5104,0;.134,7.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.866,8.0104,0;.433,3.2604,0;
Duplicates	CHEMBL5193774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193774.sdf