CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108928 (9555)

Formula C₁₈H₁₄F₂O₃

MW 316.31

InChIKey OGKOZFQYRRVLDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

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 4.13

logP 4.267

PSA 39.44

MR 83.311

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.9035

PM7_Total_Energy_ev -4216.40082

PM7_Electronic_Energy_ev -26552.79563

PM7_Dipole_Debye 3.42649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 327.56

PM7_COSMO_Volue_cubic_ang 353.69

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 3.088192101458007

OPENEYE_Name 7-[(3,5-difluorophenyl)methoxy]-3,4-dimethyl-chromen-2-one

SMILES c1cc(cc2c1c(c(c(=O)o2)C)C)OCc3cc(cc(c3)F)F

Canonical_SMILES Fc1cc(COc2ccc3c(c2)oc(=O)c(c3C)C)cc(c1)F

InChI 1/C18H14F2O3/c1-10-11(2)18(21)23-17-8-15(3-4-16(10)17)22-9-12-5-13(19)7-14(20)6-12/h3-8H,9H2,1-2H3

InChI_3D 1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-15(3-4-16(10)17)22-9-12-5-13(19)7-14(20)6-12/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,3,4,6,5,18,13,14,8,11,12,10,7,9,15,22,23,19,21,20/E:(5,6)(13,14)(19,20)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;d13;s14;s13;s14;s8;d15;s9s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.868,-.4978,0;;-3.4648,.9941,0;-2.595,-.5073,0;.868,1.5138,0;-4.33,-.51,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;-4.3316,.4952,0;-3.4617,-1.0163,0;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;-5.1976,.9952,0;-3.4602,-2.0163,0;.8677,-.9978,0;-.4327,-.2506,0;-3.4656,1.4941,0;-2.1609,-.7553,0;.8678,2.0138,0;-4.7634,-.7594,0;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 CHEMBL108928

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108928.sdf

Formula	C₁₈H₁₄F₂O₃
MW	316.31
InChIKey	OGKOZFQYRRVLDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
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	4.13
logP	4.267
PSA	39.44
MR	83.311
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.9035
PM7_Total_Energy_ev	-4216.40082
PM7_Electronic_Energy_ev	-26552.79563
PM7_Dipole_Debye	3.42649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	327.56
PM7_COSMO_Volue_cubic_ang	353.69
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	3.088192101458007
OPENEYE_Name	7-[(3,5-difluorophenyl)methoxy]-3,4-dimethyl-chromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)C)C)OCc3cc(cc(c3)F)F
Canonical_SMILES	Fc1cc(COc2ccc3c(c2)oc(=O)c(c3C)C)cc(c1)F
InChI	1/C18H14F2O3/c1-10-11(2)18(21)23-17-8-15(3-4-16(10)17)22-9-12-5-13(19)7-14(20)6-12/h3-8H,9H2,1-2H3
InChI_3D	1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-15(3-4-16(10)17)22-9-12-5-13(19)7-14(20)6-12/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,3,4,6,5,18,13,14,8,11,12,10,7,9,15,22,23,19,21,20/E:(5,6)(13,14)(19,20)/rA:37nCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;d13;s14;s13;s14;s8;d15;s9s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.868,-.4978,0;;-3.4648,.9941,0;-2.595,-.5073,0;.868,1.5138,0;-4.33,-.51,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;-4.3316,.4952,0;-3.4617,-1.0163,0;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;-5.1976,.9952,0;-3.4602,-2.0163,0;.8677,-.9978,0;-.4327,-.2506,0;-3.4656,1.4941,0;-2.1609,-.7553,0;.8678,2.0138,0;-4.7634,-.7594,0;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	CHEMBL108928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108928.sdf