CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186529 (2528382)

Formula C₁₆H₈FNO

MW 249.25

InChIKey XZXLINDXEDCGGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 0

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 0

XLogP3 0

XLogP 3.09

logP 3.5853

PSA 29.96

MR 70.5695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.26882

PM7_Total_Energy_ev -3019.2552

PM7_Electronic_Energy_ev -18621.14879

PM7_Dipole_Debye 5.09177

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -2.03

PM7_COSMO_Area_square_ang 247.82

PM7_COSMO_Volue_cubic_ang 274.03

PM7_Electron_Affinity_ev 2.03

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -5.646

PM7_Electronigativity_ev 5.646

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 4.4078147123893805

OPENEYE_Name 4-fluoro-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

SMILES c1cc2ccnc3c2c(c1)-c4cc(ccc4C3=O)F

Canonical_SMILES Fc1ccc2c(c1)c1cccc3c1c(C2=O)ncc3

InChI 1/C16H8FNO/c17-10-4-5-12-13(8-10)11-3-1-2-9-6-7-18-15(14(9)11)16(12)19/h1-8H

InChI_3D 1S/C16H8FNO/c17-10-4-5-12-13(8-10)11-3-1-2-9-6-7-18-15(14(9)11)16(12)19/h1-8H

AuxInfo 1/0/N:1,2,3,5,4,6,8,7,9,14,11,13,12,10,15,16,19,17,18/rA:27nCCCCCCCCCCCCCCCCNOFHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s7s11;s4d12;s5d7;s10;s13s15;s8d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8749,-.5054,0;;5.2458,1.0402,0;.8727,1.5179,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;.0014,1.0126,0;3.4985,.0102,0;2.6248,-.4979,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8648,1.5124,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.876,-1.0054,0;-.4332,-.2496,0;5.6758,1.2954,0;.8712,2.0179,0;5.69,-.226,0;

Duplicates CHEMBL5186529

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186529.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186529.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186529.sdf

Formula	C₁₆H₈FNO
MW	249.25
InChIKey	XZXLINDXEDCGGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	0
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	0
XLogP3	0
XLogP	3.09
logP	3.5853
PSA	29.96
MR	70.5695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.26882
PM7_Total_Energy_ev	-3019.2552
PM7_Electronic_Energy_ev	-18621.14879
PM7_Dipole_Debye	5.09177
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-2.03
PM7_COSMO_Area_square_ang	247.82
PM7_COSMO_Volue_cubic_ang	274.03
PM7_Electron_Affinity_ev	2.03
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-5.646
PM7_Electronigativity_ev	5.646
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	4.4078147123893805
OPENEYE_Name	4-fluoro-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES	c1cc2ccnc3c2c(c1)-c4cc(ccc4C3=O)F
Canonical_SMILES	Fc1ccc2c(c1)c1cccc3c1c(C2=O)ncc3
InChI	1/C16H8FNO/c17-10-4-5-12-13(8-10)11-3-1-2-9-6-7-18-15(14(9)11)16(12)19/h1-8H
InChI_3D	1S/C16H8FNO/c17-10-4-5-12-13(8-10)11-3-1-2-9-6-7-18-15(14(9)11)16(12)19/h1-8H
AuxInfo	1/0/N:1,2,3,5,4,6,8,7,9,14,11,13,12,10,15,16,19,17,18/rA:27nCCCCCCCCCCCCCCCCNOFHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s7s11;s4d12;s5d7;s10;s13s15;s8d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8749,-.5054,0;;5.2458,1.0402,0;.8727,1.5179,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;.0014,1.0126,0;3.4985,.0102,0;2.6248,-.4979,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8648,1.5124,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.876,-1.0054,0;-.4332,-.2496,0;5.6758,1.2954,0;.8712,2.0179,0;5.69,-.226,0;
Duplicates	CHEMBL5186529
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186529.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186529.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186529.sdf