CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195540 (2538269)

Formula C₁₅H₁₁ClFNO₂

MW 291.71

InChIKey SZXLMLOVOTZJKZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

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 3.18

logP 3.7393

PSA 38.33

MR 74.9682

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.36822

PM7_Total_Energy_ev -3499.84305

PM7_Electronic_Energy_ev -21826.47627

PM7_Dipole_Debye 7.04201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 289.56

PM7_COSMO_Volue_cubic_ang 310.97

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.0180533215719674

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-2,3-dihydrobenzofuran-7-carboxamide

SMILES c1cc(c2c(c1)CCO2)C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C(c1cccc2c1OCC2)Nc1ccc(c(c1)Cl)F

InChI 1/C15H11ClFNO2/c16-12-8-10(4-5-13(12)17)18-15(19)11-3-1-2-9-6-7-20-14(9)11/h1-5,8H,6-7H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H11ClFNO2/c16-12-8-10(4-5-13(12)17)18-15(19)11-3-1-2-9-6-7-20-14(9)11/h1-5,8H,6-7H2,(H,18,19)

AuxInfo 1/1/N:1,3,2,4,5,14,15,6,8,9,7,12,11,10,13,20,19,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4d6;d7s8;s5;s6d11;s7;s8;s14;s9s13;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;-.8634,4.5151,0;-.8677,5.5151,0;.8718,4.5177,0;.868,1.5138,0;1.736,-.0012,0;.002,4.0138,0;1.736,1.0058,0;.0021,6.019,0;.8762,5.5228,0;.868,2.5138,0;2.6938,-.3125,0;3.2858,.5023,0;.002,3.0138,0;1.734,3.0138,0;2.6938,1.3169,0;-.0023,7.0189,0;1.7415,6.0241,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.296,4.2644,0;-1.3014,5.7638,0;1.3044,4.267,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.431,2.7638,0;

Duplicates CHEMBL5195540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195540.sdf

Formula	C₁₅H₁₁ClFNO₂
MW	291.71
InChIKey	SZXLMLOVOTZJKZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
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	3.18
logP	3.7393
PSA	38.33
MR	74.9682
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.36822
PM7_Total_Energy_ev	-3499.84305
PM7_Electronic_Energy_ev	-21826.47627
PM7_Dipole_Debye	7.04201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	289.56
PM7_COSMO_Volue_cubic_ang	310.97
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.0180533215719674
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-2,3-dihydrobenzofuran-7-carboxamide
SMILES	c1cc(c2c(c1)CCO2)C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C(c1cccc2c1OCC2)Nc1ccc(c(c1)Cl)F
InChI	1/C15H11ClFNO2/c16-12-8-10(4-5-13(12)17)18-15(19)11-3-1-2-9-6-7-20-14(9)11/h1-5,8H,6-7H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H11ClFNO2/c16-12-8-10(4-5-13(12)17)18-15(19)11-3-1-2-9-6-7-20-14(9)11/h1-5,8H,6-7H2,(H,18,19)
AuxInfo	1/1/N:1,3,2,4,5,14,15,6,8,9,7,12,11,10,13,20,19,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4d6;d7s8;s5;s6d11;s7;s8;s14;s9s13;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;-.8634,4.5151,0;-.8677,5.5151,0;.8718,4.5177,0;.868,1.5138,0;1.736,-.0012,0;.002,4.0138,0;1.736,1.0058,0;.0021,6.019,0;.8762,5.5228,0;.868,2.5138,0;2.6938,-.3125,0;3.2858,.5023,0;.002,3.0138,0;1.734,3.0138,0;2.6938,1.3169,0;-.0023,7.0189,0;1.7415,6.0241,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.296,4.2644,0;-1.3014,5.7638,0;1.3044,4.267,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.431,2.7638,0;
Duplicates	CHEMBL5195540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195540.sdf