CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196920 (2539769)

Formula C₁₇H₅F₄NO₃

MW 347.23

InChIKey OAXWWDJFGQXRHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.6734

PSA 60.17

MR 75.078

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.55955

PM7_Total_Energy_ev -5087.49104

PM7_Electronic_Energy_ev -30978.04205

PM7_Dipole_Debye 2.02883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.416

PM7_LUMO_Energy_ev -2.227

PM7_COSMO_Area_square_ang 306.87

PM7_COSMO_Volue_cubic_ang 336.01

PM7_Electron_Affinity_ev 2.227

PM7_Ionization_Energy_ev 10.416

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -6.3215

PM7_Electronigativity_ev 6.3215

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 4.879883044327757

OPENEYE_Name 2-(2,3,5,6-tetrafluorophenyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(cc(c4F)F)F)F)C2=O

Canonical_SMILES O=C1c2oc(nc2C(=O)c2c1cccc2)c1c(F)c(F)cc(c1F)F

InChI 1/C17H5F4NO3/c18-8-5-9(19)12(21)10(11(8)20)17-22-13-14(23)6-3-1-2-4-7(6)15(24)16(13)25-17/h1-5H

InChI_3D 1S/C17H5F4NO3/c18-8-5-9(19)12(21)10(11(8)20)17-22-13-14(23)6-3-1-2-4-7(6)15(24)16(13)25-17/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,6,11,12,13,16,17,14,15,22,23,24,25,18,19,20,21/E:(8,9)(11,12)(18,19)(20,21)/rA:30nCCCCCCCCCCCCCCCCCNOOOFFFFHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s5;d6s9;s6d10;;d13;s6;s7s13;s8s14;s13d15;d16;d17;s14s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4956,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,1.3591,0;7.5327,-.376,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.027,2.2263,0;8.0371,-1.2394,0;6.0282,2.2255,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;

Duplicates CHEMBL5196920

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196920.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196920.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196920.sdf

Formula	C₁₇H₅F₄NO₃
MW	347.23
InChIKey	OAXWWDJFGQXRHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.6734
PSA	60.17
MR	75.078
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.55955
PM7_Total_Energy_ev	-5087.49104
PM7_Electronic_Energy_ev	-30978.04205
PM7_Dipole_Debye	2.02883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.416
PM7_LUMO_Energy_ev	-2.227
PM7_COSMO_Area_square_ang	306.87
PM7_COSMO_Volue_cubic_ang	336.01
PM7_Electron_Affinity_ev	2.227
PM7_Ionization_Energy_ev	10.416
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-6.3215
PM7_Electronigativity_ev	6.3215
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	4.879883044327757
OPENEYE_Name	2-(2,3,5,6-tetrafluorophenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(cc(c4F)F)F)F)C2=O
Canonical_SMILES	O=C1c2oc(nc2C(=O)c2c1cccc2)c1c(F)c(F)cc(c1F)F
InChI	1/C17H5F4NO3/c18-8-5-9(19)12(21)10(11(8)20)17-22-13-14(23)6-3-1-2-4-7(6)15(24)16(13)25-17/h1-5H
InChI_3D	1S/C17H5F4NO3/c18-8-5-9(19)12(21)10(11(8)20)17-22-13-14(23)6-3-1-2-4-7(6)15(24)16(13)25-17/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,6,11,12,13,16,17,14,15,22,23,24,25,18,19,20,21/E:(8,9)(11,12)(18,19)(20,21)/rA:30nCCCCCCCCCCCCCCCCCNOOOFFFFHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s5;d6s9;s6d10;;d13;s6;s7s13;s8s14;s13d15;d16;d17;s14s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4956,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,1.3591,0;7.5327,-.376,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.027,2.2263,0;8.0371,-1.2394,0;6.0282,2.2255,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;
Duplicates	CHEMBL5196920
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196920.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196920.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196920.sdf