CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9539 (4350)

Formula C₁₃H₈S₂

MW 228.33

InChIKey BXWWIWROJFOGMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.31

logP 3.3653

PSA 50.6

MR 70.737

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.86173

PM7_Total_Energy_ev -2053.48382

PM7_Electronic_Energy_ev -10687.24414

PM7_Dipole_Debye 2.46578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 281.81

PM7_COSMO_Volue_cubic_ang 278.42

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 3.5456860770577934

OPENEYE_Name 3-but-3-en-1-ynyl-6-penta-1,3-diynyl-dithiine

SMILES C(#CC1=CC=C(SS1)C#CC=C)C#CC

Canonical_SMILES CC#CC#CC1=CC=C(SS1)C#CC=C

InChI 1/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3

InChI_3D 1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3

AuxInfo 1/0/N:13,11,6,12,2,5,1,4,3,8,7,10,9,15,14/rA:23nCCCCCCCCCCCCCSSHHHHHHHH/rB:s1;t1;;t4;t2;;s7;s3d7;s4d8;;s5d11;s6;s9;s10s14;s7;s8;s11;s11;s12;s13;s13;s13;/rC:-1.7349,2.0001,0;-2.6024,2.4976,0;-.8675,1.5026,0;2.6001,-.5012,0;3.4655,-1.0024,0;-3.4699,2.9951,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;4.3294,-2.5036,0;4.3308,-1.5036,0;-4.3373,3.4926,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;.8674,-.9976,0;3.8961,-2.753,0;4.7621,-2.7542,0;4.7642,-1.2542,0;-4.5861,3.0588,0;-4.7711,3.7413,0;-4.0886,3.9263,0;

Duplicates ChEBI9539

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9539.sdf

Formula	C₁₃H₈S₂
MW	228.33
InChIKey	BXWWIWROJFOGMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.31
logP	3.3653
PSA	50.6
MR	70.737
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.86173
PM7_Total_Energy_ev	-2053.48382
PM7_Electronic_Energy_ev	-10687.24414
PM7_Dipole_Debye	2.46578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	281.81
PM7_COSMO_Volue_cubic_ang	278.42
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	3.5456860770577934
OPENEYE_Name	3-but-3-en-1-ynyl-6-penta-1,3-diynyl-dithiine
SMILES	C(#CC1=CC=C(SS1)C#CC=C)C#CC
Canonical_SMILES	CC#CC#CC1=CC=C(SS1)C#CC=C
InChI	1/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3
InChI_3D	1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3
AuxInfo	1/0/N:13,11,6,12,2,5,1,4,3,8,7,10,9,15,14/rA:23nCCCCCCCCCCCCCSSHHHHHHHH/rB:s1;t1;;t4;t2;;s7;s3d7;s4d8;;s5d11;s6;s9;s10s14;s7;s8;s11;s11;s12;s13;s13;s13;/rC:-1.7349,2.0001,0;-2.6024,2.4976,0;-.8675,1.5026,0;2.6001,-.5012,0;3.4655,-1.0024,0;-3.4699,2.9951,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;4.3294,-2.5036,0;4.3308,-1.5036,0;-4.3373,3.4926,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;.8674,-.9976,0;3.8961,-2.753,0;4.7621,-2.7542,0;4.7642,-1.2542,0;-4.5861,3.0588,0;-4.7711,3.7413,0;-4.0886,3.9263,0;
Duplicates	ChEBI9539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9539.sdf