CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186884 (2528766)

Formula C₁₇H₈FNO₃

MW 293.25

InChIKey XNADZOBJRIJMMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

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 2.88

logP 3.2561

PSA 60.17

MR 75.204

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.31044

PM7_Total_Energy_ev -3731.40201

PM7_Electronic_Energy_ev -23651.52572

PM7_Dipole_Debye 2.90213

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -1.99

PM7_COSMO_Area_square_ang 286.74

PM7_COSMO_Volue_cubic_ang 308.01

PM7_Electron_Affinity_ev 1.99

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -5.926

PM7_Electronigativity_ev 5.926

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 4.4610614837398375

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

SMILES c1ccc(c(c1)c2nc3c(o2)C(=O)c4ccccc4C3=O)F

Canonical_SMILES Fc1ccccc1c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C17H8FNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H

InChI_3D 1S/C17H8FNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H

AuxInfo 1/0/N:2,3,1,4,6,7,5,8,10,11,9,12,13,16,17,14,15,22,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOFHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9;s10s13;s11s14;s13d15;d16;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:7.5289,1.3591,0;;.0051,1.0096,0;8.0333,.4956,0;6.5289,1.3598,0;.8671,-.5065,0;.8772,1.5129,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;6.0295,-1.2513,0;7.7779,1.7927,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;6.2785,1.7926,0;.8649,-1.0065,0;.879,2.0129,0;7.7849,-.8077,0;

Duplicates CHEMBL5186884

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186884.sdf

Formula	C₁₇H₈FNO₃
MW	293.25
InChIKey	XNADZOBJRIJMMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
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	2.88
logP	3.2561
PSA	60.17
MR	75.204
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.31044
PM7_Total_Energy_ev	-3731.40201
PM7_Electronic_Energy_ev	-23651.52572
PM7_Dipole_Debye	2.90213
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-1.99
PM7_COSMO_Area_square_ang	286.74
PM7_COSMO_Volue_cubic_ang	308.01
PM7_Electron_Affinity_ev	1.99
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-5.926
PM7_Electronigativity_ev	5.926
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	4.4610614837398375
OPENEYE_Name	2-(2-fluorophenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc(c(c1)c2nc3c(o2)C(=O)c4ccccc4C3=O)F
Canonical_SMILES	Fc1ccccc1c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C17H8FNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H
InChI_3D	1S/C17H8FNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H
AuxInfo	1/0/N:2,3,1,4,6,7,5,8,10,11,9,12,13,16,17,14,15,22,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOFHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9;s10s13;s11s14;s13d15;d16;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:7.5289,1.3591,0;;.0051,1.0096,0;8.0333,.4956,0;6.5289,1.3598,0;.8671,-.5065,0;.8772,1.5129,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;6.0295,-1.2513,0;7.7779,1.7927,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;6.2785,1.7926,0;.8649,-1.0065,0;.879,2.0129,0;7.7849,-.8077,0;
Duplicates	CHEMBL5186884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186884.sdf