CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186147 (2527974)

Formula C₂₂H₁₅FN₂O₂

MW 358.37

InChIKey FOCLTKABGPOPDJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.6796

PSA 55.13

MR 103.317

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.85833

PM7_Total_Energy_ev -4330.98221

PM7_Electronic_Energy_ev -29962.75577

PM7_Dipole_Debye 3.31695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 380.73

PM7_COSMO_Volue_cubic_ang 408.36

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 3.1622207077326343

OPENEYE_Name (~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2-fluorophenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C=CC(=O)c2ccc(cc2)Nc3nc4ccccc4o3)F

Canonical_SMILES O=C(c1ccc(cc1)Nc1nc2c(o1)cccc2)/C=C/c1ccccc1F

InChI 1/C22H15FN2O2/c23-18-6-2-1-5-15(18)11-14-20(26)16-9-12-17(13-10-16)24-22-25-19-7-3-4-8-21(19)27-22/h1-14H,(H,24,25)/f/h24H

InChI_3D 1S/C22H15FN2O2/c23-18-6-2-1-5-15(18)11-14-20(26)16-9-12-17(13-10-16)24-22-25-19-7-3-4-8-21(19)27-22/h1-14H,(H,24,25)/b14-11+

AuxInfo 1/1/N:1,4,2,3,5,12,8,11,6,7,20,9,10,21,14,13,16,18,15,22,17,19,27,24,23,25,26/E:(9,10)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;s7;s3;s4;s6d7;d5;d8;s9d10;d11s15;d12s14;;s14;w20;s13s21;s15d19;s16s19;d22;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;/rC:5.7966,-7.3039,0;;0,1.0058,0;4.7966,-7.3098,0;6.2966,-6.4378,0;4.7911,-2.1076,0;6.2936,-1.24,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;4.2914,-6.4408,0;5.7912,-2.1046,0;5.7914,-5.5687,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.7862,-5.5658,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;4.2836,-4.7013,0;6.0479,-7.7361,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5486,-7.7439,0;6.7966,-6.437,0;4.5418,-2.541,0;6.7936,-1.2407,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;3.7914,-6.4437,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;

Duplicates CHEMBL5186147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186147.sdf

Formula	C₂₂H₁₅FN₂O₂
MW	358.37
InChIKey	FOCLTKABGPOPDJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.6796
PSA	55.13
MR	103.317
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.85833
PM7_Total_Energy_ev	-4330.98221
PM7_Electronic_Energy_ev	-29962.75577
PM7_Dipole_Debye	3.31695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	380.73
PM7_COSMO_Volue_cubic_ang	408.36
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	3.1622207077326343
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2ccc(cc2)Nc3nc4ccccc4o3)F
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nc2c(o1)cccc2)/C=C/c1ccccc1F
InChI	1/C22H15FN2O2/c23-18-6-2-1-5-15(18)11-14-20(26)16-9-12-17(13-10-16)24-22-25-19-7-3-4-8-21(19)27-22/h1-14H,(H,24,25)/f/h24H
InChI_3D	1S/C22H15FN2O2/c23-18-6-2-1-5-15(18)11-14-20(26)16-9-12-17(13-10-16)24-22-25-19-7-3-4-8-21(19)27-22/h1-14H,(H,24,25)/b14-11+
AuxInfo	1/1/N:1,4,2,3,5,12,8,11,6,7,20,9,10,21,14,13,16,18,15,22,17,19,27,24,23,25,26/E:(9,10)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;s7;s3;s4;s6d7;d5;d8;s9d10;d11s15;d12s14;;s14;w20;s13s21;s15d19;s16s19;d22;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;/rC:5.7966,-7.3039,0;;0,1.0058,0;4.7966,-7.3098,0;6.2966,-6.4378,0;4.7911,-2.1076,0;6.2936,-1.24,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;4.2914,-6.4408,0;5.7912,-2.1046,0;5.7914,-5.5687,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.7862,-5.5658,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;4.2836,-4.7013,0;6.0479,-7.7361,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5486,-7.7439,0;6.7966,-6.437,0;4.5418,-2.541,0;6.7936,-1.2407,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;3.7914,-6.4437,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;
Duplicates	CHEMBL5186147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186147.sdf