CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194748 (107929)

Formula C₈H₅Cl₂NO₂S

MW 250.1

InChIKey VWMUOSSNHJVPKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

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 1.9

logP 3.37148

PSA 66.31

MR 54.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.62238

PM7_Total_Energy_ev -2536.42619

PM7_Electronic_Energy_ev -12971.57912

PM7_Dipole_Debye 5.65261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.517

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 234.88

PM7_COSMO_Volue_cubic_ang 248.48

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 10.517

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -6.027

PM7_Electronigativity_ev 6.027

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 4.04507004454343

OPENEYE_Name 2-(3,4-dichlorophenyl)sulfonylacetonitrile

SMILES C(#N)CS(=O)(=O)c1ccc(c(c1)Cl)Cl

Canonical_SMILES N#CCS(=O)(=O)c1ccc(c(c1)Cl)Cl

InChI 1/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2

InChI_3D 1S/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2

AuxInfo 1/0/N:2,3,1,8,4,5,6,7,13,14,9,10,11,12/E:(12,13)/CRV:14.6/rA:19nCCCCCCCCNOOSClClHHHHH/rB:;d2;;s2d4;s3;s4d6;s1;t1;;;s5s8d10d11;s6;s7;s2;s3;s4;s8;s8;/rC:3.4634,-1.0063,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;4.3287,-1.5075,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates ChEBI194748

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194748.sdf

Formula	C₈H₅Cl₂NO₂S
MW	250.1
InChIKey	VWMUOSSNHJVPKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
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	1.9
logP	3.37148
PSA	66.31
MR	54.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.62238
PM7_Total_Energy_ev	-2536.42619
PM7_Electronic_Energy_ev	-12971.57912
PM7_Dipole_Debye	5.65261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.517
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	234.88
PM7_COSMO_Volue_cubic_ang	248.48
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	10.517
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-6.027
PM7_Electronigativity_ev	6.027
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	4.04507004454343
OPENEYE_Name	2-(3,4-dichlorophenyl)sulfonylacetonitrile
SMILES	C(#N)CS(=O)(=O)c1ccc(c(c1)Cl)Cl
Canonical_SMILES	N#CCS(=O)(=O)c1ccc(c(c1)Cl)Cl
InChI	1/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2
InChI_3D	1S/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2
AuxInfo	1/0/N:2,3,1,8,4,5,6,7,13,14,9,10,11,12/E:(12,13)/CRV:14.6/rA:19nCCCCCCCCNOOSClClHHHHH/rB:;d2;;s2d4;s3;s4d6;s1;t1;;;s5s8d10d11;s6;s7;s2;s3;s4;s8;s8;/rC:3.4634,-1.0063,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;4.3287,-1.5075,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	ChEBI194748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194748.sdf