CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194169 (2536748)

Formula C₁₄H₁₁ClFN₃O₂

MW 307.71

InChIKey UEWAEFGOLPQHFX-GPQMBLKYNA-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 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.443

PSA 54.46

MR 80.1407

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.32162

PM7_Total_Energy_ev -3748.97345

PM7_Electronic_Energy_ev -23880.69631

PM7_Dipole_Debye 5.70721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 298.42

PM7_COSMO_Volue_cubic_ang 322.34

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.8174669350029817

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide

SMILES c1cc2c(nc1)N(CCO2)C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C(N1CCOc2c1nccc2)Nc1ccc(c(c1)Cl)F

InChI 1/C14H11ClFN3O2/c15-10-8-9(3-4-11(10)16)18-14(20)19-6-7-21-12-2-1-5-17-13(12)19/h1-5,8H,6-7H2,(H,18,20)/f/h18H

InChI_3D 1S/C14H11ClFN3O2/c15-10-8-9(3-4-11(10)16)18-14(20)19-6-7-21-12-2-1-5-17-13(12)19/h1-5,8H,6-7H2,(H,18,20)

AuxInfo 1/1/N:1,3,2,4,6,13,14,5,7,10,9,8,11,12,21,20,15,17,16,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s3;s4;s5d9;d8;;;s13;d6s11;s11s12s13;s7s12;d12;s8s14;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;/rC:0,1.0057,0;4.3257,-3.5092,0;.868,1.5138,0;4.3273,-4.5093,0;2.5906,-3.507,0;;3.4617,-3.0056,0;1.7374,1.0057,0;3.4561,-5.0107,0;2.5833,-4.5122,0;1.736,-.0012,0;2.5998,-1.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.868,-.4978,0;2.6026,-.5032,0;3.4645,-2.0056,0;1.7325,-2.0008,0;2.6052,1.5109,0;3.4578,-6.0107,0;1.7167,-5.011,0;-.4338,1.2544,0;4.759,-3.2598,0;.8678,2.0138,0;4.7603,-4.7592,0;2.1586,-3.2552,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;3.8982,-1.7568,0;

Duplicates CHEMBL5194169

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194169.sdf

Formula	C₁₄H₁₁ClFN₃O₂
MW	307.71
InChIKey	UEWAEFGOLPQHFX-GPQMBLKYNA-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	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.443
PSA	54.46
MR	80.1407
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.32162
PM7_Total_Energy_ev	-3748.97345
PM7_Electronic_Energy_ev	-23880.69631
PM7_Dipole_Debye	5.70721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	298.42
PM7_COSMO_Volue_cubic_ang	322.34
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.8174669350029817
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
SMILES	c1cc2c(nc1)N(CCO2)C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C(N1CCOc2c1nccc2)Nc1ccc(c(c1)Cl)F
InChI	1/C14H11ClFN3O2/c15-10-8-9(3-4-11(10)16)18-14(20)19-6-7-21-12-2-1-5-17-13(12)19/h1-5,8H,6-7H2,(H,18,20)/f/h18H
InChI_3D	1S/C14H11ClFN3O2/c15-10-8-9(3-4-11(10)16)18-14(20)19-6-7-21-12-2-1-5-17-13(12)19/h1-5,8H,6-7H2,(H,18,20)
AuxInfo	1/1/N:1,3,2,4,6,13,14,5,7,10,9,8,11,12,21,20,15,17,16,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s3;s4;s5d9;d8;;;s13;d6s11;s11s12s13;s7s12;d12;s8s14;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;/rC:0,1.0057,0;4.3257,-3.5092,0;.868,1.5138,0;4.3273,-4.5093,0;2.5906,-3.507,0;;3.4617,-3.0056,0;1.7374,1.0057,0;3.4561,-5.0107,0;2.5833,-4.5122,0;1.736,-.0012,0;2.5998,-1.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.868,-.4978,0;2.6026,-.5032,0;3.4645,-2.0056,0;1.7325,-2.0008,0;2.6052,1.5109,0;3.4578,-6.0107,0;1.7167,-5.011,0;-.4338,1.2544,0;4.759,-3.2598,0;.8678,2.0138,0;4.7603,-4.7592,0;2.1586,-3.2552,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;3.8982,-1.7568,0;
Duplicates	CHEMBL5194169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194169.sdf