CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194246 (2536844)

Formula C₂₁H₂₃FN₂O₂

MW 354.42

InChIKey NUYAYXFOQGUVDH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

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 4.99

logP 4.743

PSA 41.57

MR 103.078

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.02378

PM7_Total_Energy_ev -4316.91375

PM7_Electronic_Energy_ev -31758.80779

PM7_Dipole_Debye 3.3203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.927

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 401.94

PM7_COSMO_Volue_cubic_ang 446.79

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 7.927

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.0925

PM7_Electronigativity_ev 4.0925

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.1839296192463165

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

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

Canonical_SMILES C#CCN(c1ccc(cc1)NC(=O)OCC(C)C)Cc1ccc(cc1)F

InChI 1/C21H23FN2O2/c1-4-13-24(14-17-5-7-18(22)8-6-17)20-11-9-19(10-12-20)23-21(25)26-15-16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H23FN2O2/c1-4-13-24(14-17-5-7-18(22)8-6-17)20-11-9-19(10-12-20)23-21(25)26-15-16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,23,25)

AuxInfo 1/1/N:1,16,17,2,3,4,9,10,5,6,7,8,18,19,20,21,11,14,12,13,15,26,22,23,24,25/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s3d4;s5d6;s7d8;s9d10;;;;s2;s11;;s16s17s20;s12s15;s13s18s19;d15;s15s20;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;5.3391,-7.5052,0;4.3391,-8.5052,0;-.866,-2.5,0;0,-1,0;4.3391,-6.5052,0;4.3391,-7.5052,0;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;5.3391,-7.0052,0;5.3391,-8.0052,0;5.8391,-7.5052,0;4.8391,-8.5052,0;3.8391,-8.5052,0;4.3391,-9.0052,0;-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;3.8391,-7.5052,0;3.9061,-3.7552,0;

Duplicates CHEMBL5194246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194246.sdf

Formula	C₂₁H₂₃FN₂O₂
MW	354.42
InChIKey	NUYAYXFOQGUVDH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
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	4.99
logP	4.743
PSA	41.57
MR	103.078
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.02378
PM7_Total_Energy_ev	-4316.91375
PM7_Electronic_Energy_ev	-31758.80779
PM7_Dipole_Debye	3.3203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.927
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	401.94
PM7_COSMO_Volue_cubic_ang	446.79
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	7.927
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.0925
PM7_Electronigativity_ev	4.0925
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.1839296192463165
OPENEYE_Name	isobutyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate
SMILES	C#CCN(c1ccc(cc1)NC(=O)OCC(C)C)Cc2ccc(cc2)F
Canonical_SMILES	C#CCN(c1ccc(cc1)NC(=O)OCC(C)C)Cc1ccc(cc1)F
InChI	1/C21H23FN2O2/c1-4-13-24(14-17-5-7-18(22)8-6-17)20-11-9-19(10-12-20)23-21(25)26-15-16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H23FN2O2/c1-4-13-24(14-17-5-7-18(22)8-6-17)20-11-9-19(10-12-20)23-21(25)26-15-16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,23,25)
AuxInfo	1/1/N:1,16,17,2,3,4,9,10,5,6,7,8,18,19,20,21,11,14,12,13,15,26,22,23,24,25/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s3d4;s5d6;s7d8;s9d10;;;;s2;s11;;s16s17s20;s12s15;s13s18s19;d15;s15s20;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;5.3391,-7.5052,0;4.3391,-8.5052,0;-.866,-2.5,0;0,-1,0;4.3391,-6.5052,0;4.3391,-7.5052,0;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;5.3391,-7.0052,0;5.3391,-8.0052,0;5.8391,-7.5052,0;4.8391,-8.5052,0;3.8391,-8.5052,0;4.3391,-9.0052,0;-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;3.8391,-7.5052,0;3.9061,-3.7552,0;
Duplicates	CHEMBL5194246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194246.sdf