CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195036 (108234)

Formula C₉H₉ClFNOS

MW 233.69

InChIKey LEROBRNYCQGXOJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.8536

PSA 54.4

MR 58.1207

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.77957

PM7_Total_Energy_ev -2617.79515

PM7_Electronic_Energy_ev -13350.30587

PM7_Dipole_Debye 5.54415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 242.28

PM7_COSMO_Volue_cubic_ang 250.11

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 3.0410437042286795

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-2-methylsulfanyl-acetamide

SMILES c1cc(c(cc1NC(=O)CSC)Cl)F

Canonical_SMILES CSCC(=O)Nc1ccc(c(c1)Cl)F

InChI 1/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,2,3,9,4,6,5,7,14,12,10,11,13/F:m/rA:23nCCCCCCCCCNOFSClHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s7;d7;s5;s8s9;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;3.2529,3.119,0;3.25,1.119,0;2.3818,-.3797,0;4.1138,-.3822,0;-1.735,2.0001,0;3.2514,2.119,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;3.75,1.1183,0;2.75,1.1198,0;2.381,-.8797,0;

Duplicates ChEBI195036

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195036.sdf

Formula	C₉H₉ClFNOS
MW	233.69
InChIKey	LEROBRNYCQGXOJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.8536
PSA	54.4
MR	58.1207
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.77957
PM7_Total_Energy_ev	-2617.79515
PM7_Electronic_Energy_ev	-13350.30587
PM7_Dipole_Debye	5.54415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	242.28
PM7_COSMO_Volue_cubic_ang	250.11
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	3.0410437042286795
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-2-methylsulfanyl-acetamide
SMILES	c1cc(c(cc1NC(=O)CSC)Cl)F
Canonical_SMILES	CSCC(=O)Nc1ccc(c(c1)Cl)F
InChI	1/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,2,3,9,4,6,5,7,14,12,10,11,13/F:m/rA:23nCCCCCCCCCNOFSClHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s7;d7;s5;s8s9;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;3.2529,3.119,0;3.25,1.119,0;2.3818,-.3797,0;4.1138,-.3822,0;-1.735,2.0001,0;3.2514,2.119,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;3.75,1.1183,0;2.75,1.1198,0;2.381,-.8797,0;
Duplicates	ChEBI195036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195036.sdf