CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194632 (107806)

Formula C₇H₅ClFNO

MW 173.58

InChIKey AEYMQEMBMKCNEG-GIMVELNWNA-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 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.2783

PSA 43.09

MR 39.5049

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.54525

PM7_Total_Energy_ev -2141.50478

PM7_Electronic_Energy_ev -9291.28985

PM7_Dipole_Debye 4.91468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.241

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 180.75

PM7_COSMO_Volue_cubic_ang 180.18

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 10.241

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -5.676

PM7_Electronigativity_ev 5.676

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 3.5286939759036144

OPENEYE_Name 3-chloro-4-fluoro-benzamide

SMILES c1cc(c(cc1C(=O)N)Cl)F

Canonical_SMILES NC(=O)c1ccc(c(c1)Cl)F

InChI 1/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)/f/h10H2

InChI_3D 1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)

AuxInfo 1/1/N:1,2,3,4,6,5,7,11,10,8,9/F:m/rA:16nCCCCCCCNOFClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;3.0322,.2444,0;

Duplicates ChEBI194632

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194632.sdf

Formula	C₇H₅ClFNO
MW	173.58
InChIKey	AEYMQEMBMKCNEG-GIMVELNWNA-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	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.2783
PSA	43.09
MR	39.5049
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.54525
PM7_Total_Energy_ev	-2141.50478
PM7_Electronic_Energy_ev	-9291.28985
PM7_Dipole_Debye	4.91468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.241
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	180.75
PM7_COSMO_Volue_cubic_ang	180.18
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	10.241
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-5.676
PM7_Electronigativity_ev	5.676
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	3.5286939759036144
OPENEYE_Name	3-chloro-4-fluoro-benzamide
SMILES	c1cc(c(cc1C(=O)N)Cl)F
Canonical_SMILES	NC(=O)c1ccc(c(c1)Cl)F
InChI	1/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)/f/h10H2
InChI_3D	1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
AuxInfo	1/1/N:1,2,3,4,6,5,7,11,10,8,9/F:m/rA:16nCCCCCCCNOFClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;3.0322,.2444,0;
Duplicates	ChEBI194632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194632.sdf