CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191164 (2533454)

Formula C₁₅H₁₁FN₄O

MW 282.28

InChIKey LCVNJLVARRQXEL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.7976

PSA 67.77

MR 76.4712

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.3922

PM7_Total_Energy_ev -3495.79779

PM7_Electronic_Energy_ev -22372.12201

PM7_Dipole_Debye 5.52544

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 294.06

PM7_COSMO_Volue_cubic_ang 313.22

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 3.647015518649605

OPENEYE_Name ~{N}-(6-fluoro-8-quinolyl)-5-methyl-pyrazine-2-carboxamide

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3cnc(cn3)C)F

Canonical_SMILES Fc1cc(NC(=O)c2cnc(cn2)C)c2c(c1)cccn2

InChI 1/C15H11FN4O/c1-9-7-19-13(8-18-9)15(21)20-12-6-11(16)5-10-3-2-4-17-14(10)12/h2-8H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H11FN4O/c1-9-7-19-13(8-18-9)15(21)20-12-6-11(16)5-10-3-2-4-17-14(10)12/h2-8H,1H3,(H,20,21)

AuxInfo 1/1/N:15,1,2,5,3,4,7,6,13,8,11,10,12,9,14,21,16,18,17,19,20/F:m/rA:32nCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s8;s4d9;s3d4;d6;s7;s12;s13;d5s9;d7s12;s6d13;s10s14;d14;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.8651,4.5223,0;.8742,5.5197,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0044,6.0234,0;.0047,3.0185,0;.0087,7.0234,0;2.6125,1.5125,0;.87,4.5197,0;-.8695,5.5272,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.2977,4.2716,0;1.3079,5.7685,0;-.4913,7.0256,0;.5087,7.0213,0;.0108,7.5234,0;1.3037,2.7685,0;

Duplicates CHEMBL5191164

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191164.sdf

Formula	C₁₅H₁₁FN₄O
MW	282.28
InChIKey	LCVNJLVARRQXEL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.7976
PSA	67.77
MR	76.4712
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.3922
PM7_Total_Energy_ev	-3495.79779
PM7_Electronic_Energy_ev	-22372.12201
PM7_Dipole_Debye	5.52544
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	294.06
PM7_COSMO_Volue_cubic_ang	313.22
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	3.647015518649605
OPENEYE_Name	~{N}-(6-fluoro-8-quinolyl)-5-methyl-pyrazine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnc(cn3)C)F
Canonical_SMILES	Fc1cc(NC(=O)c2cnc(cn2)C)c2c(c1)cccn2
InChI	1/C15H11FN4O/c1-9-7-19-13(8-18-9)15(21)20-12-6-11(16)5-10-3-2-4-17-14(10)12/h2-8H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H11FN4O/c1-9-7-19-13(8-18-9)15(21)20-12-6-11(16)5-10-3-2-4-17-14(10)12/h2-8H,1H3,(H,20,21)
AuxInfo	1/1/N:15,1,2,5,3,4,7,6,13,8,11,10,12,9,14,21,16,18,17,19,20/F:m/rA:32nCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s8;s4d9;s3d4;d6;s7;s12;s13;d5s9;d7s12;s6d13;s10s14;d14;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.8651,4.5223,0;.8742,5.5197,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0044,6.0234,0;.0047,3.0185,0;.0087,7.0234,0;2.6125,1.5125,0;.87,4.5197,0;-.8695,5.5272,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.2977,4.2716,0;1.3079,5.7685,0;-.4913,7.0256,0;.5087,7.0213,0;.0108,7.5234,0;1.3037,2.7685,0;
Duplicates	CHEMBL5191164
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191164.sdf