CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103935_t1 (4052)

Formula C₁₆H₁₆ClFN₂O₂

MW 322.77

InChIKey ZGOLHWTUZKINFG-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.774

PSA 61.96

MR 84.4539

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.44792

PM7_Total_Energy_ev -3877.63806

PM7_Electronic_Energy_ev -26276.05793

PM7_Dipole_Debye 3.02975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 320.23

PM7_COSMO_Volue_cubic_ang 358.63

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.3865

PM7_Electronigativity_ev 5.3865

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.712652879078695

OPENEYE_Name 7-chloro-~{N}-cyclohexyl-6-fluoro-4-oxo-1~{H}-quinoline-3-carboxamide

SMILES c1c2c(cc(c1F)Cl)[nH]cc(c2=O)C(=O)NC3CCCCC3

Canonical_SMILES O=C(c1c[nH]c2c(c1=O)cc(c(c2)Cl)F)NC1CCCCC1

InChI 1/C16H16ClFN2O2/c17-12-7-14-10(6-13(12)18)15(21)11(8-19-14)16(22)20-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C16H16ClFN2O2/c17-12-7-14-10(6-13(12)18)15(21)11(8-19-14)16(22)20-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,19,21)(H,20,22)

AuxInfo 1/1/N:11,12,13,14,15,1,2,3,16,4,5,9,8,6,7,10,22,21,17,18,20,19/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2s4;s4s5;s1;s2d8;s5;;s11;s11;s12;s13;s14s15;s3s6;s10s16;d10;d7;s8;s9;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3437,-.5122,0;8.7042,-.5586,0;8.0665,.2116,0;8.3615,-1.4981,0;7.0759,.0407,0;7.371,-1.669,0;6.7231,-.9005,0;2.6125,1.5125,0;5.2125,-.017,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;9.1366,-.8098,0;9.0274,-.1771,0;8.5009,.4592,0;7.8976,.6823,0;8.3602,-1.9981,0;8.8538,-1.5858,0;7.0787,.5407,0;6.5842,.1312,0;6.938,-1.9192,0;7.5412,-2.1392,0;6.4011,-1.283,0;2.614,2.0125,0;5.2153,.483,0;

Duplicates CHEMBL103935_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103935_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103935_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103935_t1.sdf

Formula	C₁₆H₁₆ClFN₂O₂
MW	322.77
InChIKey	ZGOLHWTUZKINFG-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.774
PSA	61.96
MR	84.4539
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.44792
PM7_Total_Energy_ev	-3877.63806
PM7_Electronic_Energy_ev	-26276.05793
PM7_Dipole_Debye	3.02975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	320.23
PM7_COSMO_Volue_cubic_ang	358.63
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.3865
PM7_Electronigativity_ev	5.3865
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.712652879078695
OPENEYE_Name	7-chloro-~{N}-cyclohexyl-6-fluoro-4-oxo-1~{H}-quinoline-3-carboxamide
SMILES	c1c2c(cc(c1F)Cl)[nH]cc(c2=O)C(=O)NC3CCCCC3
Canonical_SMILES	O=C(c1c[nH]c2c(c1=O)cc(c(c2)Cl)F)NC1CCCCC1
InChI	1/C16H16ClFN2O2/c17-12-7-14-10(6-13(12)18)15(21)11(8-19-14)16(22)20-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C16H16ClFN2O2/c17-12-7-14-10(6-13(12)18)15(21)11(8-19-14)16(22)20-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,19,21)(H,20,22)
AuxInfo	1/1/N:11,12,13,14,15,1,2,3,16,4,5,9,8,6,7,10,22,21,17,18,20,19/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2s4;s4s5;s1;s2d8;s5;;s11;s11;s12;s13;s14s15;s3s6;s10s16;d10;d7;s8;s9;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3437,-.5122,0;8.7042,-.5586,0;8.0665,.2116,0;8.3615,-1.4981,0;7.0759,.0407,0;7.371,-1.669,0;6.7231,-.9005,0;2.6125,1.5125,0;5.2125,-.017,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;9.1366,-.8098,0;9.0274,-.1771,0;8.5009,.4592,0;7.8976,.6823,0;8.3602,-1.9981,0;8.8538,-1.5858,0;7.0787,.5407,0;6.5842,.1312,0;6.938,-1.9192,0;7.5412,-2.1392,0;6.4011,-1.283,0;2.614,2.0125,0;5.2153,.483,0;
Duplicates	CHEMBL103935_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103935_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103935_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103935_t1.sdf