CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177617 (93879)

Formula C₁₁H₁₂O₂S

MW 208.27

InChIKey UOKDPAAQNNWFSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

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 2.62

logP 2.2251

PSA 54.54

MR 57.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.46062

PM7_Total_Energy_ev -2279.44465

PM7_Electronic_Energy_ev -12160.03129

PM7_Dipole_Debye 2.0902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 255.46

PM7_COSMO_Volue_cubic_ang 255.76

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.7609797872340427

OPENEYE_Name methyl 3-(5-prop-1-ynyl-2-thienyl)propanoate

SMILES C(#CC)c1ccc(s1)CCC(=O)OC

Canonical_SMILES CC#Cc1ccc(s1)CCC(=O)OC

InChI 1/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3

InChI_3D 1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3

AuxInfo 1/0/N:8,9,2,1,3,4,10,11,5,6,7,12,13,14/rA:26nCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:t1;;s3;s1d3;d4;;s2;;s6;s7s10;d7;s7s9;s5s6;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.5938,-.4127,0;-3.1601,1.8777,0;4.8793,-1.5735,0;2.9784,1.4902,0;3.2861,.5388,0;2.9236,-1.1549,0;4.5716,-.622,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;5.3551,-1.4197,0;4.4036,-1.7273,0;5.0332,-2.0492,0;3.4541,1.6441,0;2.8246,1.966,0;2.8103,.3849,0;3.7618,.6926,0;

Duplicates ChEBI177617

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177617.sdf

Formula	C₁₁H₁₂O₂S
MW	208.27
InChIKey	UOKDPAAQNNWFSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
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	2.62
logP	2.2251
PSA	54.54
MR	57.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.46062
PM7_Total_Energy_ev	-2279.44465
PM7_Electronic_Energy_ev	-12160.03129
PM7_Dipole_Debye	2.0902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	255.46
PM7_COSMO_Volue_cubic_ang	255.76
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.7609797872340427
OPENEYE_Name	methyl 3-(5-prop-1-ynyl-2-thienyl)propanoate
SMILES	C(#CC)c1ccc(s1)CCC(=O)OC
Canonical_SMILES	CC#Cc1ccc(s1)CCC(=O)OC
InChI	1/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3
InChI_3D	1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3
AuxInfo	1/0/N:8,9,2,1,3,4,10,11,5,6,7,12,13,14/rA:26nCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:t1;;s3;s1d3;d4;;s2;;s6;s7s10;d7;s7s9;s5s6;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.5938,-.4127,0;-3.1601,1.8777,0;4.8793,-1.5735,0;2.9784,1.4902,0;3.2861,.5388,0;2.9236,-1.1549,0;4.5716,-.622,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;5.3551,-1.4197,0;4.4036,-1.7273,0;5.0332,-2.0492,0;3.4541,1.6441,0;2.8246,1.966,0;2.8103,.3849,0;3.7618,.6926,0;
Duplicates	ChEBI177617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177617.sdf