CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190557 (2532794)

Formula C₁₇H₁₅FN₂O₃

MW 314.32

InChIKey LVHGJAFHMHEVMK-LILDFLRNNA-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 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.8306

PSA 69.64

MR 87.6382

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.18747

PM7_Total_Energy_ev -4014.94146

PM7_Electronic_Energy_ev -26820.64279

PM7_Dipole_Debye 2.5895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 323.81

PM7_COSMO_Volue_cubic_ang 349.36

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 3.114739733478379

OPENEYE_Name ~{N}-(1-acetylindolin-5-yl)-5-fluoro-2-hydroxy-benzamide

SMILES c1cc(cc2c1N(CC2)C(=O)C)NC(=O)c3cc(ccc3O)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)Nc1ccc2c(c1)CCN2C(=O)C)O

InChI 1/C17H15FN2O3/c1-10(21)20-7-6-11-8-13(3-4-15(11)20)19-17(23)14-9-12(18)2-5-16(14)22/h2-5,8-9,22H,6-7H2,1H3,(H,19,23)/f/h19H

InChI_3D 1S/C17H15FN2O3/c1-10(21)20-7-6-11-8-13(3-4-15(11)20)19-17(23)14-9-12(18)2-5-16(14)22/h2-5,8-9,22H,6-7H2,1H3,(H,19,23)

AuxInfo 1/1/N:17,4,2,1,3,15,16,6,5,14,8,12,10,7,9,11,13,23,19,18,21,22,20/F:m/rA:38nCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d8;s2d6;s3d7;s4d5;s7;;s8;s15;s14;s9s14s16;s10s13;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s19;s22;/rC:.868,1.5138,0;0,1.0058,0;-2.5923,-3.5076,0;-3.4643,-3.0075,0;-2.6011,-1.5024,0;.868,-.4978,0;-1.7292,-2.0025,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7292,-3.0025,0;-3.4731,-2.0024,0;-.8639,-1.5013,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;3.981,2.4759,0;-.8617,-3.5,0;-4.3406,-1.5049,0;.868,2.0138,0;-.4337,1.2545,0;-2.5901,-4.0076,0;-3.8958,-3.26,0;-2.6011,-1.0024,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-1.2987,-.2519,0;-.4294,-3.2488,0;

Duplicates CHEMBL5190557

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190557.sdf

Formula	C₁₇H₁₅FN₂O₃
MW	314.32
InChIKey	LVHGJAFHMHEVMK-LILDFLRNNA-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	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.8306
PSA	69.64
MR	87.6382
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.18747
PM7_Total_Energy_ev	-4014.94146
PM7_Electronic_Energy_ev	-26820.64279
PM7_Dipole_Debye	2.5895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	323.81
PM7_COSMO_Volue_cubic_ang	349.36
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	3.114739733478379
OPENEYE_Name	~{N}-(1-acetylindolin-5-yl)-5-fluoro-2-hydroxy-benzamide
SMILES	c1cc(cc2c1N(CC2)C(=O)C)NC(=O)c3cc(ccc3O)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)Nc1ccc2c(c1)CCN2C(=O)C)O
InChI	1/C17H15FN2O3/c1-10(21)20-7-6-11-8-13(3-4-15(11)20)19-17(23)14-9-12(18)2-5-16(14)22/h2-5,8-9,22H,6-7H2,1H3,(H,19,23)/f/h19H
InChI_3D	1S/C17H15FN2O3/c1-10(21)20-7-6-11-8-13(3-4-15(11)20)19-17(23)14-9-12(18)2-5-16(14)22/h2-5,8-9,22H,6-7H2,1H3,(H,19,23)
AuxInfo	1/1/N:17,4,2,1,3,15,16,6,5,14,8,12,10,7,9,11,13,23,19,18,21,22,20/F:m/rA:38nCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d8;s2d6;s3d7;s4d5;s7;;s8;s15;s14;s9s14s16;s10s13;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s19;s22;/rC:.868,1.5138,0;0,1.0058,0;-2.5923,-3.5076,0;-3.4643,-3.0075,0;-2.6011,-1.5024,0;.868,-.4978,0;-1.7292,-2.0025,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7292,-3.0025,0;-3.4731,-2.0024,0;-.8639,-1.5013,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;3.981,2.4759,0;-.8617,-3.5,0;-4.3406,-1.5049,0;.868,2.0138,0;-.4337,1.2545,0;-2.5901,-4.0076,0;-3.8958,-3.26,0;-2.6011,-1.0024,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-1.2987,-.2519,0;-.4294,-3.2488,0;
Duplicates	CHEMBL5190557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190557.sdf