CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194666 (107841)

Formula C₆H₄ClFO

MW 146.55

InChIKey ZQXLIXHVJVAPLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.1847

PSA 20.23

MR 33.433

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.91937

PM7_Total_Energy_ev -1818.6344

PM7_Electronic_Energy_ev -7038.19866

PM7_Dipole_Debye 2.16883

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 154.88

PM7_COSMO_Volue_cubic_ang 150.2

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 3.1069502140121648

OPENEYE_Name 3-chloro-4-fluoro-phenol

SMILES c1cc(c(cc1O)Cl)F

Canonical_SMILES Oc1ccc(c(c1)Cl)F

InChI 1/C6H4ClFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H

InChI_3D 1S/C6H4ClFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H

AuxInfo 1/0/N:1,2,3,4,6,5,9,8,7/rA:13nCCCCCCOFClHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;

Duplicates ChEBI194666

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194666.sdf

Formula	C₆H₄ClFO
MW	146.55
InChIKey	ZQXLIXHVJVAPLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.1847
PSA	20.23
MR	33.433
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.91937
PM7_Total_Energy_ev	-1818.6344
PM7_Electronic_Energy_ev	-7038.19866
PM7_Dipole_Debye	2.16883
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	154.88
PM7_COSMO_Volue_cubic_ang	150.2
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	3.1069502140121648
OPENEYE_Name	3-chloro-4-fluoro-phenol
SMILES	c1cc(c(cc1O)Cl)F
Canonical_SMILES	Oc1ccc(c(c1)Cl)F
InChI	1/C6H4ClFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
InChI_3D	1S/C6H4ClFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
AuxInfo	1/0/N:1,2,3,4,6,5,9,8,7/rA:13nCCCCCCOFClHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;
Duplicates	ChEBI194666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194666.sdf