CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194684 (107860)

Formula C₇H₅ClF₃NO₂S

MW 259.63

InChIKey ZKBZHFCXIXOBTJ-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.7873

PSA 68.54

MR 47.4484

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.7088

PM7_Total_Energy_ev -3545.14301

PM7_Electronic_Energy_ev -17044.32676

PM7_Dipole_Debye 2.31495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.603

PM7_LUMO_Energy_ev -1.687

PM7_COSMO_Area_square_ang 222.86

PM7_COSMO_Volue_cubic_ang 238

PM7_Electron_Affinity_ev 1.687

PM7_Ionization_Energy_ev 10.603

PM7_Energy_Gap_ev 8.916

PM7_Global_Hardness_ev 4.458

PM7_Global_Softness_ev 0.2243158366980709

PM7_Chemical_Potential_ev -6.145

PM7_Electronigativity_ev 6.145

PM7_Back_Donation_Energy_ev -1.1145

PM7_Electrophilicity_ev 4.235197958725886

OPENEYE_Name 2-chloro-4-(trifluoromethyl)benzenesulfonamide

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

Canonical_SMILES Clc1cc(ccc1S(=O)(=O)N)C(F)(F)F

InChI 1/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)

AuxInfo 1/1/N:1,2,3,4,6,5,7,15,11,12,13,8,9,10,14/E:(9,10,11)(13,14)/F:m/E:m/CRV:15.6/rA:20nCCCCCCCNOOFFFSClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s7;s7;s7;s5s8d9d10;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;-2.6025,2.4976,0;-2.2324,1.1326,0;-1.2376,2.8676,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.0348,2.2463,0;-2.604,2.9976,0;

Duplicates ChEBI194684

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194684.sdf

Formula	C₇H₅ClF₃NO₂S
MW	259.63
InChIKey	ZKBZHFCXIXOBTJ-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.7873
PSA	68.54
MR	47.4484
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.7088
PM7_Total_Energy_ev	-3545.14301
PM7_Electronic_Energy_ev	-17044.32676
PM7_Dipole_Debye	2.31495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.603
PM7_LUMO_Energy_ev	-1.687
PM7_COSMO_Area_square_ang	222.86
PM7_COSMO_Volue_cubic_ang	238
PM7_Electron_Affinity_ev	1.687
PM7_Ionization_Energy_ev	10.603
PM7_Energy_Gap_ev	8.916
PM7_Global_Hardness_ev	4.458
PM7_Global_Softness_ev	0.2243158366980709
PM7_Chemical_Potential_ev	-6.145
PM7_Electronigativity_ev	6.145
PM7_Back_Donation_Energy_ev	-1.1145
PM7_Electrophilicity_ev	4.235197958725886
OPENEYE_Name	2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)N
Canonical_SMILES	Clc1cc(ccc1S(=O)(=O)N)C(F)(F)F
InChI	1/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
AuxInfo	1/1/N:1,2,3,4,6,5,7,15,11,12,13,8,9,10,14/E:(9,10,11)(13,14)/F:m/E:m/CRV:15.6/rA:20nCCCCCCCNOOFFFSClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s7;s7;s7;s5s8d9d10;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;-2.6025,2.4976,0;-2.2324,1.1326,0;-1.2376,2.8676,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.0348,2.2463,0;-2.604,2.9976,0;
Duplicates	ChEBI194684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194684.sdf