CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194698 (107875)

Formula C₉H₈ClNO₂S

MW 229.68

InChIKey KNJUCPMNNQIKGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.10818

PSA 66.31

MR 53.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.87225

PM7_Total_Energy_ev -2433.12471

PM7_Electronic_Energy_ev -12861.62109

PM7_Dipole_Debye 2.82635

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 237.07

PM7_COSMO_Volue_cubic_ang 247.55

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -5.861

PM7_Electronigativity_ev 5.861

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 3.6755104857693133

OPENEYE_Name 3-(4-chlorophenyl)sulfonylpropanenitrile

SMILES C(#N)CCS(=O)(=O)c1ccc(cc1)Cl

Canonical_SMILES N#CCCS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C9H8ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2

InChI_3D 1S/C9H8ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2

AuxInfo 1/0/N:8,4,5,2,3,1,9,7,6,14,10,11,12,13/E:(2,3)(4,5)(12,13)/CRV:14.6/rA:22nCCCCCCCCCNOOSClHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;s8;t1;;;s6s9d11d12;s7;s2;s3;s4;s5;s8;s8;s9;s9;/rC:0,-4,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-2,0;0,-5,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-3,0;.5,-3,0;-.5,-2,0;.5,-2,0;

Duplicates ChEBI194698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194698.sdf

Formula	C₉H₈ClNO₂S
MW	229.68
InChIKey	KNJUCPMNNQIKGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.10818
PSA	66.31
MR	53.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.87225
PM7_Total_Energy_ev	-2433.12471
PM7_Electronic_Energy_ev	-12861.62109
PM7_Dipole_Debye	2.82635
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	237.07
PM7_COSMO_Volue_cubic_ang	247.55
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-5.861
PM7_Electronigativity_ev	5.861
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	3.6755104857693133
OPENEYE_Name	3-(4-chlorophenyl)sulfonylpropanenitrile
SMILES	C(#N)CCS(=O)(=O)c1ccc(cc1)Cl
Canonical_SMILES	N#CCCS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C9H8ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
InChI_3D	1S/C9H8ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
AuxInfo	1/0/N:8,4,5,2,3,1,9,7,6,14,10,11,12,13/E:(2,3)(4,5)(12,13)/CRV:14.6/rA:22nCCCCCCCCCNOOSClHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;s8;t1;;;s6s9d11d12;s7;s2;s3;s4;s5;s8;s8;s9;s9;/rC:0,-4,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-2,0;0,-5,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-3,0;.5,-3,0;-.5,-2,0;.5,-2,0;
Duplicates	ChEBI194698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194698.sdf