CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187524 (101939)

Formula C₁₇H₁₂S₂

MW 280.4

InChIKey FIYQLXXCXBAQCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 6

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 6.63

logP 4.9417

PSA 56.48

MR 86.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.5502

PM7_Total_Energy_ev -2599.66781

PM7_Electronic_Energy_ev -15577.02901

PM7_Dipole_Debye 0.77209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 336.13

PM7_COSMO_Volue_cubic_ang 342.36

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.2517778726601994

OPENEYE_Name 2-[(3~{E})-hexa-3,5-dien-1-ynyl]-5-(5-prop-1-ynyl-2-thienyl)thiophene

SMILES C(#CC=CC=C)c1ccc(s1)c2ccc(s2)C#CC

Canonical_SMILES C=C/C=C/C#Cc1ccc(s1)c1ccc(s1)C#CC

InChI 1/C17H12S2/c1-3-5-6-7-9-15-11-13-17(19-15)16-12-10-14(18-16)8-4-2/h3,5-6,10-13H,1H2,2H3

InChI_3D 1S/C17H12S2/c1-3-5-6-7-9-15-11-13-17(19-15)16-12-10-14(18-16)8-4-2/h3,5-6,10-13H,1H2,2H3/b6-5+

AuxInfo 1/0/N:13,17,15,4,16,14,3,2,1,6,5,8,7,10,9,12,11,19,18/rA:31nCCCCCCCCCCCCCCCCCSSHHHHHHHHHHHH/rB:;t1;t2;;;s5;s6;s1d5;s2d6;d7;d8s11;;s3;d13;w14s15;s4;s9s11;s10s12;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s17;s17;/rC:-1.2577,1.2604,0;4.8358,.9509,0;-2.2089,1.5691,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;-4.5279,4.1424,0;-3.1601,1.8777,0;-4.3195,3.1644,0;-3.3684,2.8557,0;6.7381,.3336,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-4.1564,4.4771,0;-5.0035,4.2967,0;-3.5315,1.543,0;-4.691,2.8296,0;-2.9969,3.1905,0;6.8925,.8092,0;7.2137,.1793,0;6.5838,-.142,0;

Duplicates ChEBI187524

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187524.sdf

Formula	C₁₇H₁₂S₂
MW	280.4
InChIKey	FIYQLXXCXBAQCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	6
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	6.63
logP	4.9417
PSA	56.48
MR	86.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.5502
PM7_Total_Energy_ev	-2599.66781
PM7_Electronic_Energy_ev	-15577.02901
PM7_Dipole_Debye	0.77209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	336.13
PM7_COSMO_Volue_cubic_ang	342.36
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.2517778726601994
OPENEYE_Name	2-[(3~{E})-hexa-3,5-dien-1-ynyl]-5-(5-prop-1-ynyl-2-thienyl)thiophene
SMILES	C(#CC=CC=C)c1ccc(s1)c2ccc(s2)C#CC
Canonical_SMILES	C=C/C=C/C#Cc1ccc(s1)c1ccc(s1)C#CC
InChI	1/C17H12S2/c1-3-5-6-7-9-15-11-13-17(19-15)16-12-10-14(18-16)8-4-2/h3,5-6,10-13H,1H2,2H3
InChI_3D	1S/C17H12S2/c1-3-5-6-7-9-15-11-13-17(19-15)16-12-10-14(18-16)8-4-2/h3,5-6,10-13H,1H2,2H3/b6-5+
AuxInfo	1/0/N:13,17,15,4,16,14,3,2,1,6,5,8,7,10,9,12,11,19,18/rA:31nCCCCCCCCCCCCCCCCCSSHHHHHHHHHHHH/rB:;t1;t2;;;s5;s6;s1d5;s2d6;d7;d8s11;;s3;d13;w14s15;s4;s9s11;s10s12;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s17;s17;/rC:-1.2577,1.2604,0;4.8358,.9509,0;-2.2089,1.5691,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;-4.5279,4.1424,0;-3.1601,1.8777,0;-4.3195,3.1644,0;-3.3684,2.8557,0;6.7381,.3336,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-4.1564,4.4771,0;-5.0035,4.2967,0;-3.5315,1.543,0;-4.691,2.8296,0;-2.9969,3.1905,0;6.8925,.8092,0;7.2137,.1793,0;6.5838,-.142,0;
Duplicates	ChEBI187524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187524.sdf