CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189939 (2532082)

Formula C₁₅H₁₂ClFN₂O₂

MW 306.72

InChIKey WOZBQEOFZWTHAC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.048

PSA 41.57

MR 82.3457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.10139

PM7_Total_Energy_ev -3699.45818

PM7_Electronic_Energy_ev -23754.24605

PM7_Dipole_Debye 3.74259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 301.94

PM7_COSMO_Volue_cubic_ang 327.85

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.811232178217822

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

SMILES c1ccc2c(c1)N(CCO2)C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C(N1CCOc2c1cccc2)Nc1ccc(c(c1)Cl)F

InChI 1/C15H12ClFN2O2/c16-11-9-10(5-6-12(11)17)18-15(20)19-7-8-21-14-4-2-1-3-13(14)19/h1-6,9H,7-8H2,(H,18,20)/f/h18H

InChI_3D 1S/C15H12ClFN2O2/c16-11-9-10(5-6-12(11)17)18-15(20)19-7-8-21-14-4-2-1-3-13(14)19/h1-6,9H,7-8H2,(H,18,20)

AuxInfo 1/1/N:1,2,3,5,4,6,14,15,7,9,12,11,8,10,13,21,20,17,16,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;;s14;s8s13s14;s9s13;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;/rC:;0,1.0056,0;.8679,-.4977,0;4.3349,-3.5003,0;.8679,1.5135,0;4.3392,-4.5003,0;2.5998,-3.5028,0;1.7371,0,0;3.4696,-2.999,0;1.7358,1.0056,0;3.4694,-5.0041,0;2.5952,-4.5079,0;2.6037,-1.4989,0;3.4748,.0023,0;3.4735,1.0079,0;2.6038,-.4989,0;3.4697,-1.999,0;1.7377,-1.9988,0;2.6012,1.5123,0;3.4737,-6.0041,0;1.7299,-5.0091,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;4.7676,-3.2497,0;.8679,2.0135,0;4.7729,-4.7491,0;2.1672,-3.2521,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;3.9027,-1.749,0;

Duplicates CHEMBL5189939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189939.sdf

Formula	C₁₅H₁₂ClFN₂O₂
MW	306.72
InChIKey	WOZBQEOFZWTHAC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.048
PSA	41.57
MR	82.3457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.10139
PM7_Total_Energy_ev	-3699.45818
PM7_Electronic_Energy_ev	-23754.24605
PM7_Dipole_Debye	3.74259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	301.94
PM7_COSMO_Volue_cubic_ang	327.85
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.811232178217822
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILES	c1ccc2c(c1)N(CCO2)C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C(N1CCOc2c1cccc2)Nc1ccc(c(c1)Cl)F
InChI	1/C15H12ClFN2O2/c16-11-9-10(5-6-12(11)17)18-15(20)19-7-8-21-14-4-2-1-3-13(14)19/h1-6,9H,7-8H2,(H,18,20)/f/h18H
InChI_3D	1S/C15H12ClFN2O2/c16-11-9-10(5-6-12(11)17)18-15(20)19-7-8-21-14-4-2-1-3-13(14)19/h1-6,9H,7-8H2,(H,18,20)
AuxInfo	1/1/N:1,2,3,5,4,6,14,15,7,9,12,11,8,10,13,21,20,17,16,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;;s14;s8s13s14;s9s13;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;/rC:;0,1.0056,0;.8679,-.4977,0;4.3349,-3.5003,0;.8679,1.5135,0;4.3392,-4.5003,0;2.5998,-3.5028,0;1.7371,0,0;3.4696,-2.999,0;1.7358,1.0056,0;3.4694,-5.0041,0;2.5952,-4.5079,0;2.6037,-1.4989,0;3.4748,.0023,0;3.4735,1.0079,0;2.6038,-.4989,0;3.4697,-1.999,0;1.7377,-1.9988,0;2.6012,1.5123,0;3.4737,-6.0041,0;1.7299,-5.0091,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;4.7676,-3.2497,0;.8679,2.0135,0;4.7729,-4.7491,0;2.1672,-3.2521,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;3.9027,-1.749,0;
Duplicates	CHEMBL5189939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189939.sdf