CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193048 (2535505)

Formula C₁₉H₁₅FN₂O

MW 306.34

InChIKey ZVNLQQFUWWFMJF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.1419

PSA 41.99

MR 88.4307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.22971

PM7_Total_Energy_ev -3669.0963

PM7_Electronic_Energy_ev -25394.93349

PM7_Dipole_Debye 1.66611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 330.17

PM7_COSMO_Volue_cubic_ang 362.2

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.7214976542341076

OPENEYE_Name 2-(2-fluorophenyl)-~{N}-(6-phenyl-2-pyridyl)acetamide

SMILES c1ccc(cc1)c2cccc(n2)NC(=O)Cc3ccccc3F

Canonical_SMILES O=C(Cc1ccccc1F)Nc1cccc(n1)c1ccccc1

InChI 1/C19H15FN2O/c20-16-10-5-4-9-15(16)13-19(23)22-18-12-6-11-17(21-18)14-7-2-1-3-8-14/h1-12H,13H2,(H,21,22,23)/f/h22H

InChI_3D 1S/C19H15FN2O/c20-16-10-5-4-9-15(16)13-19(23)22-18-12-6-11-17(21-18)14-7-2-1-3-8-14/h1-12H,13H2,(H,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,13,14,15,16,17,18,23,20,21,22/E:(2,3)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;d7s8;d9;d10s14;s11s13;d12;;s14s18;d16s17;s17s18;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s21;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;4.3404,5.4977,0;5.2079,5.0002,0;;-1.7439,3.0052,0;-2.607,1.5001,0;3.4729,5.0002,0;5.2079,3.995,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;3.4729,3.995,0;4.3404,3.4873,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;.8734,3.5027,0;4.3404,2.4873,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;4.3404,5.9977,0;5.6406,5.2509,0;0,-.5,0;-1.3124,3.2578,0;-2.607,1.0001,0;3.0403,5.2509,0;5.6417,3.7463,0;-1.3001,.2469,0;1.3001,.2469,0;2.8542,3.0638,0;2.3567,3.9313,0;2.1673,1.7489,0;

Duplicates CHEMBL5193048

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193048.sdf

Formula	C₁₉H₁₅FN₂O
MW	306.34
InChIKey	ZVNLQQFUWWFMJF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.1419
PSA	41.99
MR	88.4307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.22971
PM7_Total_Energy_ev	-3669.0963
PM7_Electronic_Energy_ev	-25394.93349
PM7_Dipole_Debye	1.66611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	330.17
PM7_COSMO_Volue_cubic_ang	362.2
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.7214976542341076
OPENEYE_Name	2-(2-fluorophenyl)-~{N}-(6-phenyl-2-pyridyl)acetamide
SMILES	c1ccc(cc1)c2cccc(n2)NC(=O)Cc3ccccc3F
Canonical_SMILES	O=C(Cc1ccccc1F)Nc1cccc(n1)c1ccccc1
InChI	1/C19H15FN2O/c20-16-10-5-4-9-15(16)13-19(23)22-18-12-6-11-17(21-18)14-7-2-1-3-8-14/h1-12H,13H2,(H,21,22,23)/f/h22H
InChI_3D	1S/C19H15FN2O/c20-16-10-5-4-9-15(16)13-19(23)22-18-12-6-11-17(21-18)14-7-2-1-3-8-14/h1-12H,13H2,(H,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,13,14,15,16,17,18,23,20,21,22/E:(2,3)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;d7s8;d9;d10s14;s11s13;d12;;s14s18;d16s17;s17s18;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s21;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;4.3404,5.4977,0;5.2079,5.0002,0;;-1.7439,3.0052,0;-2.607,1.5001,0;3.4729,5.0002,0;5.2079,3.995,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;3.4729,3.995,0;4.3404,3.4873,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;.8734,3.5027,0;4.3404,2.4873,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;4.3404,5.9977,0;5.6406,5.2509,0;0,-.5,0;-1.3124,3.2578,0;-2.607,1.0001,0;3.0403,5.2509,0;5.6417,3.7463,0;-1.3001,.2469,0;1.3001,.2469,0;2.8542,3.0638,0;2.3567,3.9313,0;2.1673,1.7489,0;
Duplicates	CHEMBL5193048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193048.sdf