CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194832 (108017)

Formula C₁₃H₁₅NO₂S₂

MW 281.39

InChIKey CMWFCBOESGCWLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.85928

PSA 114.63

MR 73.9313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.96289

PM7_Total_Energy_ev -2929.41496

PM7_Electronic_Energy_ev -19515.77144

PM7_Dipole_Debye 3.94176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.568

PM7_COSMO_Area_square_ang 290.29

PM7_COSMO_Volue_cubic_ang 330.36

PM7_Electron_Affinity_ev 1.568

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 3.687072400902807

OPENEYE_Name 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

SMILES C(#N)c1c2c(c(s1)SCCO)C(=O)CC(C2)(C)C

Canonical_SMILES OCCSc1sc(c2c1C(=O)CC(C2)(C)C)C#N

InChI 1/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3

InChI_3D 1S/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3

AuxInfo 1/0/N:10,11,12,13,7,8,1,4,6,2,3,5,9,14,16,15,18,17/E:(1,2)/rA:33nCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHH/rB:s1;;d2s3;d3;s3;s4;s6;s7s8;s9;s9;;s12;t1;d6;s12;s2s5;s5s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:3.0028,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;-1.7228,.6986,0;-.3457,1.9442,0;4.959,-1.6796,0;3.9809,-1.4716,0;3.3119,3.2189,0;.8674,-1.4979,0;5.9372,-1.8875,0;3.2858,.5022,0;3.0028,-1.2637,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-1.635,.2063,0;-2.2151,.6108,0;-1.8106,1.1908,0;.1235,2.117,0;-.5185,2.4133,0;-.8148,1.7713,0;5.063,-1.1905,0;4.8551,-2.1687,0;3.8769,-1.9607,0;4.0849,-.9826,0;6.2718,-1.516,0;

Duplicates ChEBI194832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194832.sdf

Formula	C₁₃H₁₅NO₂S₂
MW	281.39
InChIKey	CMWFCBOESGCWLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.85928
PSA	114.63
MR	73.9313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.96289
PM7_Total_Energy_ev	-2929.41496
PM7_Electronic_Energy_ev	-19515.77144
PM7_Dipole_Debye	3.94176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.568
PM7_COSMO_Area_square_ang	290.29
PM7_COSMO_Volue_cubic_ang	330.36
PM7_Electron_Affinity_ev	1.568
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	3.687072400902807
OPENEYE_Name	3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILES	C(#N)c1c2c(c(s1)SCCO)C(=O)CC(C2)(C)C
Canonical_SMILES	OCCSc1sc(c2c1C(=O)CC(C2)(C)C)C#N
InChI	1/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3
InChI_3D	1S/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3
AuxInfo	1/0/N:10,11,12,13,7,8,1,4,6,2,3,5,9,14,16,15,18,17/E:(1,2)/rA:33nCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHH/rB:s1;;d2s3;d3;s3;s4;s6;s7s8;s9;s9;;s12;t1;d6;s12;s2s5;s5s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:3.0028,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;-1.7228,.6986,0;-.3457,1.9442,0;4.959,-1.6796,0;3.9809,-1.4716,0;3.3119,3.2189,0;.8674,-1.4979,0;5.9372,-1.8875,0;3.2858,.5022,0;3.0028,-1.2637,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-1.635,.2063,0;-2.2151,.6108,0;-1.8106,1.1908,0;.1235,2.117,0;-.5185,2.4133,0;-.8148,1.7713,0;5.063,-1.1905,0;4.8551,-2.1687,0;3.8769,-1.9607,0;4.0849,-.9826,0;6.2718,-1.516,0;
Duplicates	ChEBI194832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194832.sdf