CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108697 (9317)

Formula C₁₈H₁₅FO₃

MW 298.31

InChIKey XGJZBERLEOSMIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.1279

PSA 39.44

MR 83.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.06939

PM7_Total_Energy_ev -3764.2348

PM7_Electronic_Energy_ev -24393.57475

PM7_Dipole_Debye 4.04342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 320.25

PM7_COSMO_Volue_cubic_ang 344.95

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.964572144830071

OPENEYE_Name 7-[(3-fluorophenyl)methoxy]-3,4-dimethyl-chromen-2-one

SMILES c1cc(cc(c1)F)COc2ccc3c(c2)oc(=O)c(c3C)C

Canonical_SMILES Fc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C

InChI 1/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3

InChI_3D 1S/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:16,17,1,3,5,4,2,6,7,18,13,14,9,12,11,8,10,15,22,19,21,20/rA:37nCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;s8;d13;s14;s13;s14;s9;d15;s10s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-3.4574,-1.0085,0;.868,-.4978,0;-2.595,-.5021,0;;-4.3301,-.5098,0;-3.4693,.9966,0;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;-4.3405,.4953,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-5.2088,.9915,0;-3.4544,-1.5085,0;.8677,-.9978,0;-2.1609,-.7502,0;-.4327,-.2506,0;-4.7613,-.763,0;-3.4701,1.4966,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates CHEMBL108697

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108697.sdf

Formula	C₁₈H₁₅FO₃
MW	298.31
InChIKey	XGJZBERLEOSMIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.1279
PSA	39.44
MR	83.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.06939
PM7_Total_Energy_ev	-3764.2348
PM7_Electronic_Energy_ev	-24393.57475
PM7_Dipole_Debye	4.04342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	320.25
PM7_COSMO_Volue_cubic_ang	344.95
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.964572144830071
OPENEYE_Name	7-[(3-fluorophenyl)methoxy]-3,4-dimethyl-chromen-2-one
SMILES	c1cc(cc(c1)F)COc2ccc3c(c2)oc(=O)c(c3C)C
Canonical_SMILES	Fc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C
InChI	1/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
InChI_3D	1S/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:16,17,1,3,5,4,2,6,7,18,13,14,9,12,11,8,10,15,22,19,21,20/rA:37nCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;s8;d13;s14;s13;s14;s9;d15;s10s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-3.4574,-1.0085,0;.868,-.4978,0;-2.595,-.5021,0;;-4.3301,-.5098,0;-3.4693,.9966,0;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;-4.3405,.4953,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-5.2088,.9915,0;-3.4544,-1.5085,0;.8677,-.9978,0;-2.1609,-.7502,0;-.4327,-.2506,0;-4.7613,-.763,0;-3.4701,1.4966,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	CHEMBL108697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108697.sdf