CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199057 (2541999)

Formula C₁₅H₁₀FNO₃

MW 271.25

InChIKey IFNYXNZQHBMANU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.6881

PSA 66.49

MR 73.54

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.61282

PM7_Total_Energy_ev -3513.2086

PM7_Electronic_Energy_ev -20966.28628

PM7_Dipole_Debye 1.83467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 282.48

PM7_COSMO_Volue_cubic_ang 298.32

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.4810812122802415

OPENEYE_Name 2-(3-fluoro-4-hydroxy-phenyl)-6-vinyl-1,3-benzoxazol-5-ol

SMILES c1cc(c(cc1c2nc3cc(c(cc3o2)C=C)O)F)O

Canonical_SMILES C=Cc1cc2oc(nc2cc1O)c1ccc(c(c1)F)O

InChI 1/C15H10FNO3/c1-2-8-6-14-11(7-13(8)19)17-15(20-14)9-3-4-12(18)10(16)5-9/h2-7,18-19H,1H2

InChI_3D 1S/C15H10FNO3/c1-2-8-6-14-11(7-13(8)19)17-15(20-14)9-3-4-12(18)10(16)5-9/h2-7,18-19H,1H2

AuxInfo 1/0/N:14,15,1,2,3,4,5,7,6,12,8,10,11,9,13,20,16,18,19,17/rA:30nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;;;;s1d3;d4;s5;s4d8;s2;d5s7;s3d10;s6;;s7d14;s8d13;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s19;/rC:4.787,1.3677,0;5.787,1.3721,0;4.7897,-.3674,0;.868,1.5138,0;.868,-.4978,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;6.291,.5024,0;;5.7948,-.3718,0;3.2858,.5023,0;-1.732,1.0007,0;-.8675,1.5032,0;2.6938,-.3125,0;2.6938,1.3169,0;7.2909,.5068,0;-.8653,-.5013,0;6.2962,-1.2371,0;4.5364,1.8003,0;6.0358,1.8059,0;4.5391,-.8001,0;.868,2.0138,0;.8677,-.9978,0;-1.7306,.5007,0;-2.1658,1.2494,0;-.869,2.0032,0;7.539,.9409,0;-.8646,-1.0013,0;

Duplicates CHEMBL5199057

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199057.sdf

Formula	C₁₅H₁₀FNO₃
MW	271.25
InChIKey	IFNYXNZQHBMANU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.6881
PSA	66.49
MR	73.54
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.61282
PM7_Total_Energy_ev	-3513.2086
PM7_Electronic_Energy_ev	-20966.28628
PM7_Dipole_Debye	1.83467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	282.48
PM7_COSMO_Volue_cubic_ang	298.32
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.4810812122802415
OPENEYE_Name	2-(3-fluoro-4-hydroxy-phenyl)-6-vinyl-1,3-benzoxazol-5-ol
SMILES	c1cc(c(cc1c2nc3cc(c(cc3o2)C=C)O)F)O
Canonical_SMILES	C=Cc1cc2oc(nc2cc1O)c1ccc(c(c1)F)O
InChI	1/C15H10FNO3/c1-2-8-6-14-11(7-13(8)19)17-15(20-14)9-3-4-12(18)10(16)5-9/h2-7,18-19H,1H2
InChI_3D	1S/C15H10FNO3/c1-2-8-6-14-11(7-13(8)19)17-15(20-14)9-3-4-12(18)10(16)5-9/h2-7,18-19H,1H2
AuxInfo	1/0/N:14,15,1,2,3,4,5,7,6,12,8,10,11,9,13,20,16,18,19,17/rA:30nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHH/rB:d1;;;;s1d3;d4;s5;s4d8;s2;d5s7;s3d10;s6;;s7d14;s8d13;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s19;/rC:4.787,1.3677,0;5.787,1.3721,0;4.7897,-.3674,0;.868,1.5138,0;.868,-.4978,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;6.291,.5024,0;;5.7948,-.3718,0;3.2858,.5023,0;-1.732,1.0007,0;-.8675,1.5032,0;2.6938,-.3125,0;2.6938,1.3169,0;7.2909,.5068,0;-.8653,-.5013,0;6.2962,-1.2371,0;4.5364,1.8003,0;6.0358,1.8059,0;4.5391,-.8001,0;.868,2.0138,0;.8677,-.9978,0;-1.7306,.5007,0;-2.1658,1.2494,0;-.869,2.0032,0;7.539,.9409,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5199057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199057.sdf