CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186957 (2528840)

Formula C₂₄H₁₄FNO

MW 351.38

InChIKey MOKYGFWCSTUQOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.7661

PSA 29.96

MR 103.936

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.85689

PM7_Total_Energy_ev -4082.21982

PM7_Electronic_Energy_ev -31027.1383

PM7_Dipole_Debye 2.41236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 357.35

PM7_COSMO_Volue_cubic_ang 404.69

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.4635

PM7_Electronigativity_ev 5.4635

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.7131275345192187

OPENEYE_Name 2-(2-fluorophenyl)-4-phenyl-indeno[1,2-b]pyridin-5-one

SMILES c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccccc5F

Canonical_SMILES Fc1ccccc1c1cc(c2ccccc2)c2c(n1)c1ccccc1C2=O

InChI 1/C24H14FNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H

InChI_3D 1S/C24H14FNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,12,11,13,14,15,16,19,17,18,21,22,20,23,24,27,25,26/E:(2,3)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d8s9;d10;d11;d14s15;d12s16;s18;d13s17;s14s17;s16d20;s19s20;d22s23;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;-5.6756,-3.3684,0;;-6.6538,-3.1606,0;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0023,-2.6291,0;-.6715,.7607,0;-6.9618,-2.2038,0;-4.9434,.0258,0;-4.7954,2.4357,0;-1.9803,-.4068,0;-5.3103,-1.6722,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2916,-1.4547,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-6.598,-.5028,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;-5.5224,-3.8444,0;.49,.0996,0;-6.9889,-3.5318,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5137,-2.7351,0;-.5139,1.2352,0;-7.4509,-2.0999,0;-5.4318,.1328,0;

Duplicates CHEMBL5186957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186957.sdf

Formula	C₂₄H₁₄FNO
MW	351.38
InChIKey	MOKYGFWCSTUQOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.7661
PSA	29.96
MR	103.936
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.85689
PM7_Total_Energy_ev	-4082.21982
PM7_Electronic_Energy_ev	-31027.1383
PM7_Dipole_Debye	2.41236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	357.35
PM7_COSMO_Volue_cubic_ang	404.69
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.4635
PM7_Electronigativity_ev	5.4635
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.7131275345192187
OPENEYE_Name	2-(2-fluorophenyl)-4-phenyl-indeno[1,2-b]pyridin-5-one
SMILES	c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccccc5F
Canonical_SMILES	Fc1ccccc1c1cc(c2ccccc2)c2c(n1)c1ccccc1C2=O
InChI	1/C24H14FNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H
InChI_3D	1S/C24H14FNO/c25-20-13-7-6-12-18(20)21-14-19(15-8-2-1-3-9-15)22-23(26-21)16-10-4-5-11-17(16)24(22)27/h1-14H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,12,11,13,14,15,16,19,17,18,21,22,20,23,24,27,25,26/E:(2,3)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d8s9;d10;d11;d14s15;d12s16;s18;d13s17;s14s17;s16d20;s19s20;d22s23;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;-5.6756,-3.3684,0;;-6.6538,-3.1606,0;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0023,-2.6291,0;-.6715,.7607,0;-6.9618,-2.2038,0;-4.9434,.0258,0;-4.7954,2.4357,0;-1.9803,-.4068,0;-5.3103,-1.6722,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2916,-1.4547,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-6.598,-.5028,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;-5.5224,-3.8444,0;.49,.0996,0;-6.9889,-3.5318,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5137,-2.7351,0;-.5139,1.2352,0;-7.4509,-2.0999,0;-5.4318,.1328,0;
Duplicates	CHEMBL5186957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186957.sdf