CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196680 (2539493)

Formula C₁₈H₁₀FNO₄

MW 323.28

InChIKey WVDTYRLCFVKQKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.2647

PSA 69.4

MR 81.696

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.66966

PM7_Total_Energy_ev -4176.39004

PM7_Electronic_Energy_ev -27263.03883

PM7_Dipole_Debye 0.62393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -2.066

PM7_COSMO_Area_square_ang 318.66

PM7_COSMO_Volue_cubic_ang 344.12

PM7_Electron_Affinity_ev 2.066

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -5.864

PM7_Electronigativity_ev 5.864

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 4.526921537651395

OPENEYE_Name 2-(3-fluoro-5-methoxy-phenyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(cc(c4)F)OC)C2=O

Canonical_SMILES COc1cc(F)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C18H10FNO4/c1-23-11-7-9(6-10(19)8-11)18-20-14-15(21)12-4-2-3-5-13(12)16(22)17(14)24-18/h2-8H,1H3

InChI_3D 1S/C18H10FNO4/c1-23-11-7-9(6-10(19)8-11)18-20-14-15(21)12-4-2-3-5-13(12)16(22)17(14)24-18/h2-8H,1H3

AuxInfo 1/0/N:18,1,2,3,4,6,5,7,8,12,11,9,10,13,16,17,14,15,24,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;s13d15;d16;d17;s14s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;9.0257,-1.2541,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;9.0275,-.7541,0;9.0239,-1.7541,0;9.5257,-1.2559,0;

Duplicates CHEMBL5196680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196680.sdf

Formula	C₁₈H₁₀FNO₄
MW	323.28
InChIKey	WVDTYRLCFVKQKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.2647
PSA	69.4
MR	81.696
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.66966
PM7_Total_Energy_ev	-4176.39004
PM7_Electronic_Energy_ev	-27263.03883
PM7_Dipole_Debye	0.62393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-2.066
PM7_COSMO_Area_square_ang	318.66
PM7_COSMO_Volue_cubic_ang	344.12
PM7_Electron_Affinity_ev	2.066
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-5.864
PM7_Electronigativity_ev	5.864
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	4.526921537651395
OPENEYE_Name	2-(3-fluoro-5-methoxy-phenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(cc(c4)F)OC)C2=O
Canonical_SMILES	COc1cc(F)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C18H10FNO4/c1-23-11-7-9(6-10(19)8-11)18-20-14-15(21)12-4-2-3-5-13(12)16(22)17(14)24-18/h2-8H,1H3
InChI_3D	1S/C18H10FNO4/c1-23-11-7-9(6-10(19)8-11)18-20-14-15(21)12-4-2-3-5-13(12)16(22)17(14)24-18/h2-8H,1H3
AuxInfo	1/0/N:18,1,2,3,4,6,5,7,8,12,11,9,10,13,16,17,14,15,24,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;s13d15;d16;d17;s14s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;9.0257,-1.2541,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;9.0275,-.7541,0;9.0239,-1.7541,0;9.5257,-1.2559,0;
Duplicates	CHEMBL5196680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196680.sdf