CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186481 (2528333)

Formula C₁₄H₁₁BrFNO₂

MW 324.15

InChIKey WBKKGOVCGYZDCH-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.9664

PSA 52.32

MR 73.1739

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.25776

PM7_Total_Energy_ev -3332.33135

PM7_Electronic_Energy_ev -19676.2927

PM7_Dipole_Debye 5.11856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.75

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 295.29

PM7_COSMO_Volue_cubic_ang 311.65

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.75

PM7_Energy_Gap_ev 9.061

PM7_Global_Hardness_ev 4.5305

PM7_Global_Softness_ev 0.2207261891623441

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -1.132625

PM7_Electrophilicity_ev 3.0066416786226684

OPENEYE_Name 4-[(3-bromophenyl)methoxy]-2-fluoro-benzamide

SMILES c1cc(cc(c1)Br)COc2ccc(c(c2)F)C(=O)N

Canonical_SMILES Brc1cccc(c1)COc1ccc(c(c1)F)C(=O)N

InChI 1/C14H11BrFNO2/c15-10-3-1-2-9(6-10)8-19-11-4-5-12(14(17)18)13(16)7-11/h1-7H,8H2,(H2,17,18)/f/h17H2

InChI_3D 1S/C14H11BrFNO2/c15-10-3-1-2-9(6-10)8-19-11-4-5-12(14(17)18)13(16)7-11/h1-7H,8H2,(H2,17,18)

AuxInfo 1/1/N:1,3,5,4,2,6,7,14,9,12,10,8,11,13,19,18,15,16,17/F:m/rA:30nCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s4d7;s7d8;d5s6;s8;s9;s13;d13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;/rC:-.8675,.4975,0;5.1998,-.0113,0;;4.3309,-.5063,0;-.8675,1.5027,0;.8675,1.5027,0;3.4678,.9989,0;5.2028,.9939,0;.8675,.4975,0;3.4648,-.0063,0;4.3367,1.5041,0;0,2.0104,0;6.0717,1.4888,0;1.7328,-.0038,0;6.9348,.9838,0;6.0775,2.4888,0;2.5981,-.505,0;4.3396,2.5041,0;0,3.0104,0;-1.3001,.2469,0;5.6318,-.2632,0;0,-.5,0;4.3295,-1.0063,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0347,1.2489,0;1.4822,-.4364,0;1.9834,.4289,0;6.9319,.4838,0;7.3692,1.2312,0;

Duplicates CHEMBL5186481

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186481.sdf

Formula	C₁₄H₁₁BrFNO₂
MW	324.15
InChIKey	WBKKGOVCGYZDCH-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.9664
PSA	52.32
MR	73.1739
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.25776
PM7_Total_Energy_ev	-3332.33135
PM7_Electronic_Energy_ev	-19676.2927
PM7_Dipole_Debye	5.11856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.75
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	295.29
PM7_COSMO_Volue_cubic_ang	311.65
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.75
PM7_Energy_Gap_ev	9.061
PM7_Global_Hardness_ev	4.5305
PM7_Global_Softness_ev	0.2207261891623441
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-1.132625
PM7_Electrophilicity_ev	3.0066416786226684
OPENEYE_Name	4-[(3-bromophenyl)methoxy]-2-fluoro-benzamide
SMILES	c1cc(cc(c1)Br)COc2ccc(c(c2)F)C(=O)N
Canonical_SMILES	Brc1cccc(c1)COc1ccc(c(c1)F)C(=O)N
InChI	1/C14H11BrFNO2/c15-10-3-1-2-9(6-10)8-19-11-4-5-12(14(17)18)13(16)7-11/h1-7H,8H2,(H2,17,18)/f/h17H2
InChI_3D	1S/C14H11BrFNO2/c15-10-3-1-2-9(6-10)8-19-11-4-5-12(14(17)18)13(16)7-11/h1-7H,8H2,(H2,17,18)
AuxInfo	1/1/N:1,3,5,4,2,6,7,14,9,12,10,8,11,13,19,18,15,16,17/F:m/rA:30nCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s4d7;s7d8;d5s6;s8;s9;s13;d13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;/rC:-.8675,.4975,0;5.1998,-.0113,0;;4.3309,-.5063,0;-.8675,1.5027,0;.8675,1.5027,0;3.4678,.9989,0;5.2028,.9939,0;.8675,.4975,0;3.4648,-.0063,0;4.3367,1.5041,0;0,2.0104,0;6.0717,1.4888,0;1.7328,-.0038,0;6.9348,.9838,0;6.0775,2.4888,0;2.5981,-.505,0;4.3396,2.5041,0;0,3.0104,0;-1.3001,.2469,0;5.6318,-.2632,0;0,-.5,0;4.3295,-1.0063,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0347,1.2489,0;1.4822,-.4364,0;1.9834,.4289,0;6.9319,.4838,0;7.3692,1.2312,0;
Duplicates	CHEMBL5186481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186481.sdf