CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194682_s0 (107858)

Formula C₉H₉ClO₂S₂

MW 248.74

InChIKey PGSSJIDFZJTWLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.5236

PSA 81.59

MR 59.59

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.77465

PM7_Total_Energy_ev -2437.47845

PM7_Electronic_Energy_ev -13782.0359

PM7_Dipole_Debye 4.96999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 232.2

PM7_COSMO_Volue_cubic_ang 254.88

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 3.3560010843046895

OPENEYE_Name 1-chloro-3-[(~{S})-methylsulfinyl]-6,7-dihydro-5~{H}-2-benzothiophen-4-one

SMILES c12c(c(sc1S(=O)C)Cl)CCCC2=O

Canonical_SMILES O=C1CCCc2c1c(sc2Cl)[S@@](=O)C

InChI 1/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3

InChI_3D 1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:9,8,6,7,2,5,1,4,3,14,10,11,12,13/rA:23cCCCCCCCCCOOSSClHHHHHHHHH/rB:s1;d1;d2;s1;s2;s5;s6s7;;d5;;s3s4;s3s9d11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;4.2126,-2.1849,0;.8674,-1.4979,0;2.5653,-2.7201,0;3.2858,.5022,0;3.2345,-1.977,0;3.0028,2.2678,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;4.3166,-1.6959,0;4.1087,-2.674,0;4.7017,-2.2889,0;

Duplicates ChEBI194682_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194682_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194682_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194682_s0.sdf

Formula	C₉H₉ClO₂S₂
MW	248.74
InChIKey	PGSSJIDFZJTWLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.5236
PSA	81.59
MR	59.59
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.77465
PM7_Total_Energy_ev	-2437.47845
PM7_Electronic_Energy_ev	-13782.0359
PM7_Dipole_Debye	4.96999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	232.2
PM7_COSMO_Volue_cubic_ang	254.88
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	3.3560010843046895
OPENEYE_Name	1-chloro-3-[(~{S})-methylsulfinyl]-6,7-dihydro-5~{H}-2-benzothiophen-4-one
SMILES	c12c(c(sc1S(=O)C)Cl)CCCC2=O
Canonical_SMILES	O=C1CCCc2c1c(sc2Cl)[S@@](=O)C
InChI	1/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3
InChI_3D	1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:9,8,6,7,2,5,1,4,3,14,10,11,12,13/rA:23cCCCCCCCCCOOSSClHHHHHHHHH/rB:s1;d1;d2;s1;s2;s5;s6s7;;d5;;s3s4;s3s9d11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;4.2126,-2.1849,0;.8674,-1.4979,0;2.5653,-2.7201,0;3.2858,.5022,0;3.2345,-1.977,0;3.0028,2.2678,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;4.3166,-1.6959,0;4.1087,-2.674,0;4.7017,-2.2889,0;
Duplicates	ChEBI194682_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194682_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194682_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194682_s0.sdf