CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101266_t1 (1346)

Formula C₇H₄FNO₂

MW 153.11

InChIKey KXMRAGBOYTUYGL-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.2602

PSA 46

MR 36.7927

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.64903

PM7_Total_Energy_ev -2155.65251

PM7_Electronic_Energy_ev -9277.25966

PM7_Dipole_Debye 2.56076

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 161.46

PM7_COSMO_Volue_cubic_ang 156.15

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 3.193335666551446

OPENEYE_Name 5-fluoro-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc(cc2c1oc(=O)[nH]2)F

Canonical_SMILES Fc1ccc2c(c1)[nH]c(=O)o2

InChI 1/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h9H

InChI_3D 1S/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,7,11,8,10,9/F:m/rA:15nCCCCCCCNOOFHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;s5s7;d7;s6;s1;s2;s3;s8;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;

Duplicates CHEMBL101266_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t1.sdf

Formula	C₇H₄FNO₂
MW	153.11
InChIKey	KXMRAGBOYTUYGL-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.2602
PSA	46
MR	36.7927
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.64903
PM7_Total_Energy_ev	-2155.65251
PM7_Electronic_Energy_ev	-9277.25966
PM7_Dipole_Debye	2.56076
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	161.46
PM7_COSMO_Volue_cubic_ang	156.15
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	3.193335666551446
OPENEYE_Name	5-fluoro-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(cc2c1oc(=O)[nH]2)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]c(=O)o2
InChI	1/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h9H
InChI_3D	1S/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,7,11,8,10,9/F:m/rA:15nCCCCCCCNOOFHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;s5s7;d7;s6;s1;s2;s3;s8;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;
Duplicates	CHEMBL101266_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t1.sdf