CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101266_t0 (1345)

Formula C₇H₄FNO₂

MW 153.11

InChIKey KXMRAGBOYTUYGL-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.6725

PSA 46.26

MR 35.99

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.55173

PM7_Total_Energy_ev -2154.56483

PM7_Electronic_Energy_ev -9266.30708

PM7_Dipole_Debye 1.51901

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 161.18

PM7_COSMO_Volue_cubic_ang 155.68

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 3.27448

OPENEYE_Name 5-fluoro-1,3-benzoxazol-2-ol

SMILES c1cc(cc2c1oc(n2)O)F

Canonical_SMILES Fc1ccc2c(c1)nc(o2)O

InChI 1/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h10H

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;;s4d7;s5s7;s7;s6;s1;s2;s3;s10;/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;4.5358,.9354,0;

Duplicates CHEMBL101266_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t0.sdf

Formula	C₇H₄FNO₂
MW	153.11
InChIKey	KXMRAGBOYTUYGL-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.6725
PSA	46.26
MR	35.99
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.55173
PM7_Total_Energy_ev	-2154.56483
PM7_Electronic_Energy_ev	-9266.30708
PM7_Dipole_Debye	1.51901
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	161.18
PM7_COSMO_Volue_cubic_ang	155.68
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	3.27448
OPENEYE_Name	5-fluoro-1,3-benzoxazol-2-ol
SMILES	c1cc(cc2c1oc(n2)O)F
Canonical_SMILES	Fc1ccc2c(c1)nc(o2)O
InChI	1/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h10H
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;;s4d7;s5s7;s7;s6;s1;s2;s3;s10;/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;4.5358,.9354,0;
Duplicates	CHEMBL101266_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101266_t0.sdf