CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193066 (2535527)

Formula C₁₉H₁₉FN₂O₂

MW 326.37

InChIKey DFDQKOCFYKMKAW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.1069

PSA 41.57

MR 93.4637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.61698

PM7_Total_Energy_ev -4016.9768

PM7_Electronic_Energy_ev -27861.71985

PM7_Dipole_Debye 3.46571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 364.03

PM7_COSMO_Volue_cubic_ang 401.74

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.2306031982267256

OPENEYE_Name ethyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate

SMILES C#CCN(c1ccc(cc1)NC(=O)OCC)Cc2ccc(cc2)F

Canonical_SMILES CCOC(=O)Nc1ccc(cc1)N(Cc1ccc(cc1)F)CC#C

InChI 1/C19H19FN2O2/c1-3-13-22(14-15-5-7-16(20)8-6-15)18-11-9-17(10-12-18)21-19(23)24-4-2/h1,5-12H,4,13-14H2,2H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H19FN2O2/c1-3-13-22(14-15-5-7-16(20)8-6-15)18-11-9-17(10-12-18)21-19(23)24-4-2/h1,5-12H,4,13-14H2,2H3,(H,21,23)

AuxInfo 1/1/N:1,16,2,19,3,4,9,10,5,6,7,8,17,18,11,14,12,13,15,24,20,21,22,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s3d4;s5d6;s7d8;s9d10;;;s2;s11;s16;s12s15;s13s17s18;d15;s15s19;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7425,-4.0077,0;2.61,-2.5052,0;.872,-3.5051,0;1.7395,-2.0026,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6071,-3.5052,0;.866,-2.5,0;0,2.0104,0;3.4731,-5.0052,0;4.3391,-7.5052,0;-.866,-2.5,0;0,-1,0;4.3391,-6.5052,0;3.4731,-4.0052,0;0,-2,0;2.6071,-5.5052,0;4.3391,-5.5052,0;0,3.0104,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,-4.5077,0;3.0434,-2.2558,0;.4397,-3.7564,0;1.7409,-1.5026,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8391,-7.5052,0;3.8391,-7.5052,0;4.3391,-8.0052,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.8391,-6.5052,0;4.8391,-6.5052,0;3.9061,-3.7552,0;

Duplicates CHEMBL5193066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193066.sdf

Formula	C₁₉H₁₉FN₂O₂
MW	326.37
InChIKey	DFDQKOCFYKMKAW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.1069
PSA	41.57
MR	93.4637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.61698
PM7_Total_Energy_ev	-4016.9768
PM7_Electronic_Energy_ev	-27861.71985
PM7_Dipole_Debye	3.46571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	364.03
PM7_COSMO_Volue_cubic_ang	401.74
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.2306031982267256
OPENEYE_Name	ethyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate
SMILES	C#CCN(c1ccc(cc1)NC(=O)OCC)Cc2ccc(cc2)F
Canonical_SMILES	CCOC(=O)Nc1ccc(cc1)N(Cc1ccc(cc1)F)CC#C
InChI	1/C19H19FN2O2/c1-3-13-22(14-15-5-7-16(20)8-6-15)18-11-9-17(10-12-18)21-19(23)24-4-2/h1,5-12H,4,13-14H2,2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H19FN2O2/c1-3-13-22(14-15-5-7-16(20)8-6-15)18-11-9-17(10-12-18)21-19(23)24-4-2/h1,5-12H,4,13-14H2,2H3,(H,21,23)
AuxInfo	1/1/N:1,16,2,19,3,4,9,10,5,6,7,8,17,18,11,14,12,13,15,24,20,21,22,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s3d4;s5d6;s7d8;s9d10;;;s2;s11;s16;s12s15;s13s17s18;d15;s15s19;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7425,-4.0077,0;2.61,-2.5052,0;.872,-3.5051,0;1.7395,-2.0026,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6071,-3.5052,0;.866,-2.5,0;0,2.0104,0;3.4731,-5.0052,0;4.3391,-7.5052,0;-.866,-2.5,0;0,-1,0;4.3391,-6.5052,0;3.4731,-4.0052,0;0,-2,0;2.6071,-5.5052,0;4.3391,-5.5052,0;0,3.0104,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,-4.5077,0;3.0434,-2.2558,0;.4397,-3.7564,0;1.7409,-1.5026,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8391,-7.5052,0;3.8391,-7.5052,0;4.3391,-8.0052,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.8391,-6.5052,0;4.8391,-6.5052,0;3.9061,-3.7552,0;
Duplicates	CHEMBL5193066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193066.sdf