CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194655 (107829)

Formula C₈H₅ClFN

MW 169.59

InChIKey RTQOANCZEAIDEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.54518

PSA 23.79

MR 40.932

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.53721

PM7_Total_Energy_ev -1968.1819

PM7_Electronic_Energy_ev -8622.91794

PM7_Dipole_Debye 3.64243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 188.47

PM7_COSMO_Volue_cubic_ang 188.6

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 9.262

PM7_Global_Hardness_ev 4.631

PM7_Global_Softness_ev 0.21593608291945585

PM7_Chemical_Potential_ev -5.622

PM7_Electronigativity_ev 5.622

PM7_Back_Donation_Energy_ev -1.15775

PM7_Electrophilicity_ev 3.412533362124811

OPENEYE_Name 2-(4-chloro-2-fluoro-phenyl)acetonitrile

SMILES C(#N)Cc1ccc(cc1F)Cl

Canonical_SMILES N#CCc1ccc(cc1F)Cl

InChI 1/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

InChI_3D 1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

AuxInfo 1/0/N:2,3,8,1,4,5,7,6,11,10,9/rA:16nCCCCCCCCNFClHHHHH/rB:;d2;;s2;s4d5;s3d4;s1s5;t1;s6;s7;s2;s3;s4;s8;s8;/rC:0,-2,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;0,-3,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;

Duplicates ChEBI194655

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194655.sdf

Formula	C₈H₅ClFN
MW	169.59
InChIKey	RTQOANCZEAIDEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.54518
PSA	23.79
MR	40.932
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.53721
PM7_Total_Energy_ev	-1968.1819
PM7_Electronic_Energy_ev	-8622.91794
PM7_Dipole_Debye	3.64243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	188.47
PM7_COSMO_Volue_cubic_ang	188.6
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	9.262
PM7_Global_Hardness_ev	4.631
PM7_Global_Softness_ev	0.21593608291945585
PM7_Chemical_Potential_ev	-5.622
PM7_Electronigativity_ev	5.622
PM7_Back_Donation_Energy_ev	-1.15775
PM7_Electrophilicity_ev	3.412533362124811
OPENEYE_Name	2-(4-chloro-2-fluoro-phenyl)acetonitrile
SMILES	C(#N)Cc1ccc(cc1F)Cl
Canonical_SMILES	N#CCc1ccc(cc1F)Cl
InChI	1/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChI_3D	1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
AuxInfo	1/0/N:2,3,8,1,4,5,7,6,11,10,9/rA:16nCCCCCCCCNFClHHHHH/rB:;d2;;s2;s4d5;s3d4;s1s5;t1;s6;s7;s2;s3;s4;s8;s8;/rC:0,-2,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;0,-3,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;
Duplicates	ChEBI194655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194655.sdf