CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194963 (2537626)

Formula C₁₅H₁₄FNO₃

MW 275.28

InChIKey FNSSWNYHHMOXCR-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.2125

PSA 61.55

MR 71.9659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.48614

PM7_Total_Energy_ev -3568.57345

PM7_Electronic_Energy_ev -22207.18984

PM7_Dipole_Debye 6.2224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 297.3

PM7_COSMO_Volue_cubic_ang 314.54

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.6629711658177704

OPENEYE_Name 4-[(2-fluorophenyl)methoxy]-2-methoxy-benzamide

SMILES c1ccc(c(c1)COc2ccc(c(c2)OC)C(=O)N)F

Canonical_SMILES COc1cc(OCc2ccccc2F)ccc1C(=O)N

InChI 1/C15H14FNO3/c1-19-14-8-11(6-7-12(14)15(17)18)20-9-10-4-2-3-5-13(10)16/h2-8H,9H2,1H3,(H2,17,18)/f/h17H2

InChI_3D 1S/C15H14FNO3/c1-19-14-8-11(6-7-12(14)15(17)18)20-9-10-4-2-3-5-13(10)16/h2-8H,9H2,1H3,(H2,17,18)

AuxInfo 1/1/N:14,1,2,4,6,5,3,7,15,9,10,8,12,11,13,20,16,17,18,19/F:m/rA:34nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s7d8;d6s9;s8;;s9;s13;d13;s11s14;s10s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;4.3279,.4887,0;.8675,.4975,0;3.4655,.995,0;-.8675,1.5027,0;4.3398,2.4938,0;5.2007,.9874,0;.8675,1.5027,0;3.467,1.995,0;5.211,1.9925,0;0,2.0104,0;6.063,.4811,0;6.0836,3.4887,0;1.735,2.0001,0;6.0556,-.5189,0;6.9327,.9747,0;6.0792,2.4887,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.325,-.0113,0;1.3001,.2469,0;3.0314,.7469,0;-1.3012,1.7514,0;4.3405,2.9938,0;5.5836,3.4909,0;6.5836,3.4865,0;6.0858,3.9887,0;1.9837,1.5664,0;1.4863,2.4339,0;5.6208,-.7657,0;6.4868,-.7721,0;

Duplicates CHEMBL5194963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194963.sdf

Formula	C₁₅H₁₄FNO₃
MW	275.28
InChIKey	FNSSWNYHHMOXCR-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.2125
PSA	61.55
MR	71.9659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.48614
PM7_Total_Energy_ev	-3568.57345
PM7_Electronic_Energy_ev	-22207.18984
PM7_Dipole_Debye	6.2224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	297.3
PM7_COSMO_Volue_cubic_ang	314.54
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.6629711658177704
OPENEYE_Name	4-[(2-fluorophenyl)methoxy]-2-methoxy-benzamide
SMILES	c1ccc(c(c1)COc2ccc(c(c2)OC)C(=O)N)F
Canonical_SMILES	COc1cc(OCc2ccccc2F)ccc1C(=O)N
InChI	1/C15H14FNO3/c1-19-14-8-11(6-7-12(14)15(17)18)20-9-10-4-2-3-5-13(10)16/h2-8H,9H2,1H3,(H2,17,18)/f/h17H2
InChI_3D	1S/C15H14FNO3/c1-19-14-8-11(6-7-12(14)15(17)18)20-9-10-4-2-3-5-13(10)16/h2-8H,9H2,1H3,(H2,17,18)
AuxInfo	1/1/N:14,1,2,4,6,5,3,7,15,9,10,8,12,11,13,20,16,17,18,19/F:m/rA:34nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s7d8;d6s9;s8;;s9;s13;d13;s11s14;s10s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;4.3279,.4887,0;.8675,.4975,0;3.4655,.995,0;-.8675,1.5027,0;4.3398,2.4938,0;5.2007,.9874,0;.8675,1.5027,0;3.467,1.995,0;5.211,1.9925,0;0,2.0104,0;6.063,.4811,0;6.0836,3.4887,0;1.735,2.0001,0;6.0556,-.5189,0;6.9327,.9747,0;6.0792,2.4887,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.325,-.0113,0;1.3001,.2469,0;3.0314,.7469,0;-1.3012,1.7514,0;4.3405,2.9938,0;5.5836,3.4909,0;6.5836,3.4865,0;6.0858,3.9887,0;1.9837,1.5664,0;1.4863,2.4339,0;5.6208,-.7657,0;6.4868,-.7721,0;
Duplicates	CHEMBL5194963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194963.sdf