CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17181 (6205)

Formula C₁₄H₁₂O₂S₂

MW 276.37

InChIKey KHPAKGUGOFYJNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.7813

PSA 82.78

MR 76.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.45733

PM7_Total_Energy_ev -2824.16863

PM7_Electronic_Energy_ev -16651.34906

PM7_Dipole_Debye 1.79058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 305.21

PM7_COSMO_Volue_cubic_ang 317.3

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 3.189323816155989

OPENEYE_Name 4-[5-(2-thienyl)-2-thienyl]but-3-ynyl acetate

SMILES C(#CCCOC(=O)C)c1ccc(s1)c2cccs2

Canonical_SMILES CC(=O)OCCC#Cc1ccc(s1)c1cccs1

InChI 1/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3

InChI_3D 1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3

AuxInfo 1/0/N:12,2,13,3,1,5,4,6,14,7,11,8,9,10,15,16,17,18/rA:30nCCCCCCCCCCCCCCOOSSHHHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s11;s2;s13;d11;s11s14;s7s9;s8s10;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;/rC:4.8358,.9509,0;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;9.3834,.3858,0;10.3346,.0772,0;6.7381,.3336,0;7.6893,.025,0;9.1751,1.3639,0;8.6405,-.2836,0;.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;-.7821,1.1061,0;10.4889,.5528,0;10.1802,-.3984,0;10.8102,-.0771,0;6.8925,.8092,0;6.5838,-.142,0;7.8436,.5006,0;7.535,-.4506,0;

Duplicates ChEBI17181

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17181.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17181.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17181.sdf

Formula	C₁₄H₁₂O₂S₂
MW	276.37
InChIKey	KHPAKGUGOFYJNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.7813
PSA	82.78
MR	76.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.45733
PM7_Total_Energy_ev	-2824.16863
PM7_Electronic_Energy_ev	-16651.34906
PM7_Dipole_Debye	1.79058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	305.21
PM7_COSMO_Volue_cubic_ang	317.3
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	3.189323816155989
OPENEYE_Name	4-[5-(2-thienyl)-2-thienyl]but-3-ynyl acetate
SMILES	C(#CCCOC(=O)C)c1ccc(s1)c2cccs2
Canonical_SMILES	CC(=O)OCCC#Cc1ccc(s1)c1cccs1
InChI	1/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3
InChI_3D	1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3
AuxInfo	1/0/N:12,2,13,3,1,5,4,6,14,7,11,8,9,10,15,16,17,18/rA:30nCCCCCCCCCCCCCCOOSSHHHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s11;s2;s13;d11;s11s14;s7s9;s8s10;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;/rC:4.8358,.9509,0;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;9.3834,.3858,0;10.3346,.0772,0;6.7381,.3336,0;7.6893,.025,0;9.1751,1.3639,0;8.6405,-.2836,0;.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;-.7821,1.1061,0;10.4889,.5528,0;10.1802,-.3984,0;10.8102,-.0771,0;6.8925,.8092,0;6.5838,-.142,0;7.8436,.5006,0;7.535,-.4506,0;
Duplicates	ChEBI17181
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17181.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17181.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17181.sdf