CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07864 (7365)

Formula C₁₇H₁₆FNO₂

MW 285.32

InChIKey YVJFHKQYMKKIHK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.5403

PSA 42.09

MR 80.8747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.61558

PM7_Total_Energy_ev -3543.83305

PM7_Electronic_Energy_ev -24092.35208

PM7_Dipole_Debye 1.80279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 313.17

PM7_COSMO_Volue_cubic_ang 342.58

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.4173102424542305

OPENEYE_Name 4-(2-cyclopropylethynoxy)-6-fluoro-3-isopropyl-1~{H}-quinolin-2-one

SMILES C(#COc1c2cc(ccc2[nH]c(=O)c1C(C)C)F)C3CC3

Canonical_SMILES Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C

InChI 1/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)

AuxInfo 1/1/N:15,16,12,13,4,3,1,2,5,17,14,8,6,7,10,9,11,21,18,19,20/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;s6;d9;s10;;s12;s1s12s13;;;s10s15s16;s7s11;d11;s2s9;s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:.8565,-3.2456,0;1.7253,-2.7504,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.6525,-2.9702,0;-1.0001,-3.9078,0;-.0123,-3.7408,0;4.8486,.3511,0;3.8389,-1.3754,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5941,-2.2553,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;-1.0841,-2.7178,0;-.3291,-2.5888,0;-1.0034,-4.4078,0;-1.492,-3.8179,0;.1558,-4.2117,0;5.2802,.0986,0;4.417,.6035,0;5.101,.7827,0;4.2705,-1.6278,0;3.5864,-1.807,0;3.4072,-1.1229,0;4.7753,-.7646,0;2.614,2.0125,0;

Duplicates DB07864

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07864.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07864.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07864.sdf

Formula	C₁₇H₁₆FNO₂
MW	285.32
InChIKey	YVJFHKQYMKKIHK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.5403
PSA	42.09
MR	80.8747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.61558
PM7_Total_Energy_ev	-3543.83305
PM7_Electronic_Energy_ev	-24092.35208
PM7_Dipole_Debye	1.80279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	313.17
PM7_COSMO_Volue_cubic_ang	342.58
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.4173102424542305
OPENEYE_Name	4-(2-cyclopropylethynoxy)-6-fluoro-3-isopropyl-1~{H}-quinolin-2-one
SMILES	C(#COc1c2cc(ccc2[nH]c(=O)c1C(C)C)F)C3CC3
Canonical_SMILES	Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C
InChI	1/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)
AuxInfo	1/1/N:15,16,12,13,4,3,1,2,5,17,14,8,6,7,10,9,11,21,18,19,20/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;s6;d9;s10;;s12;s1s12s13;;;s10s15s16;s7s11;d11;s2s9;s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:.8565,-3.2456,0;1.7253,-2.7504,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.6525,-2.9702,0;-1.0001,-3.9078,0;-.0123,-3.7408,0;4.8486,.3511,0;3.8389,-1.3754,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5941,-2.2553,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;-1.0841,-2.7178,0;-.3291,-2.5888,0;-1.0034,-4.4078,0;-1.492,-3.8179,0;.1558,-4.2117,0;5.2802,.0986,0;4.417,.6035,0;5.101,.7827,0;4.2705,-1.6278,0;3.5864,-1.807,0;3.4072,-1.1229,0;4.7753,-.7646,0;2.614,2.0125,0;
Duplicates	DB07864
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07864.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07864.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07864.sdf