CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189612 (2531705)

Formula C₁₈H₉ClFNO₄

MW 357.73

InChIKey UTOHKZLPKRICNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

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 3.35

logP 3.9181

PSA 69.4

MR 86.706

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.27974

PM7_Total_Energy_ev -4429.66271

PM7_Electronic_Energy_ev -30034.934

PM7_Dipole_Debye 3.59788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 331.94

PM7_COSMO_Volue_cubic_ang 367.68

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -5.7365

PM7_Electronigativity_ev 5.7365

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 4.324803817847286

OPENEYE_Name 2-(6-chloro-2-fluoro-3-methoxy-phenyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(ccc4Cl)OC)F)C2=O

Canonical_SMILES COc1ccc(c(c1F)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

InChI 1/C18H9ClFNO4/c1-24-11-7-6-10(19)12(13(11)20)18-21-14-15(22)8-4-2-3-5-9(8)16(23)17(14)25-18/h2-7H,1H3

InChI_3D 1S/C18H9ClFNO4/c1-24-11-7-6-10(19)12(13(11)20)18-21-14-15(22)8-4-2-3-5-9(8)16(23)17(14)25-18/h2-7H,1H3

AuxInfo 1/0/N:18,1,2,3,4,6,5,8,9,12,10,7,11,13,16,17,14,15,25,24,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;d13;s7;s8s13;s9s14;;s13d15;d16;d17;s14s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5276,-.3842,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.5212,-2.117,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.0257,-1.2491,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;7.0892,-1.8654,0;7.9533,-2.3686,0;7.2697,-2.5491,0;

Duplicates CHEMBL5189612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189612.sdf

Formula	C₁₈H₉ClFNO₄
MW	357.73
InChIKey	UTOHKZLPKRICNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
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	3.35
logP	3.9181
PSA	69.4
MR	86.706
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.27974
PM7_Total_Energy_ev	-4429.66271
PM7_Electronic_Energy_ev	-30034.934
PM7_Dipole_Debye	3.59788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	331.94
PM7_COSMO_Volue_cubic_ang	367.68
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-5.7365
PM7_Electronigativity_ev	5.7365
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	4.324803817847286
OPENEYE_Name	2-(6-chloro-2-fluoro-3-methoxy-phenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(ccc4Cl)OC)F)C2=O
Canonical_SMILES	COc1ccc(c(c1F)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C18H9ClFNO4/c1-24-11-7-6-10(19)12(13(11)20)18-21-14-15(22)8-4-2-3-5-9(8)16(23)17(14)25-18/h2-7H,1H3
InChI_3D	1S/C18H9ClFNO4/c1-24-11-7-6-10(19)12(13(11)20)18-21-14-15(22)8-4-2-3-5-9(8)16(23)17(14)25-18/h2-7H,1H3
AuxInfo	1/0/N:18,1,2,3,4,6,5,8,9,12,10,7,11,13,16,17,14,15,25,24,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;d13;s7;s8s13;s9s14;;s13d15;d16;d17;s14s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5276,-.3842,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.5212,-2.117,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.0257,-1.2491,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;7.0892,-1.8654,0;7.9533,-2.3686,0;7.2697,-2.5491,0;
Duplicates	CHEMBL5189612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189612.sdf