CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188674_t0 (102980)

Formula C₉H₁₀O₂S

MW 182.24

InChIKey YEEUDUZBKRFTFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

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 2.18

logP 2.3244

PSA 54.54

MR 50.116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.50903

PM7_Total_Energy_ev -2007.17763

PM7_Electronic_Energy_ev -9973.91825

PM7_Dipole_Debye 1.77044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 219.75

PM7_COSMO_Volue_cubic_ang 218.44

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.873331219512195

OPENEYE_Name methyl (~{E})-4-(2-thienyl)but-3-enoate

SMILES c1cc(sc1)C=CCC(=O)OC

Canonical_SMILES COC(=O)C/C=C/c1cccs1

InChI 1/C9H10O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h2-5,7H,6H2,1H3

InChI_3D 1S/C9H10O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h2-5,7H,6H2,1H3/b4-2+

AuxInfo 1/0/N:8,6,1,5,2,9,3,4,7,10,11,12/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:s1;d1;d2;s4;w5;;;s6s7;d7;s7s8;s3s4;s1;s2;s3;s5;s6;s8;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.5884,-1.3664,0;3.1214,-3.0144,0;2.7977,-.3885,0;1.6369,-1.6741,0;3.3306,-2.0366,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;3.4827,.7432,0;3.6103,-3.1191,0;2.6324,-2.9098,0;3.0167,-3.5034,0;3.2866,-.4932,0;2.3088,-.2839,0;

Duplicates ChEBI188674_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188674_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188674_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188674_t0.sdf

Formula	C₉H₁₀O₂S
MW	182.24
InChIKey	YEEUDUZBKRFTFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
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	2.18
logP	2.3244
PSA	54.54
MR	50.116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.50903
PM7_Total_Energy_ev	-2007.17763
PM7_Electronic_Energy_ev	-9973.91825
PM7_Dipole_Debye	1.77044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	219.75
PM7_COSMO_Volue_cubic_ang	218.44
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.873331219512195
OPENEYE_Name	methyl (~{E})-4-(2-thienyl)but-3-enoate
SMILES	c1cc(sc1)C=CCC(=O)OC
Canonical_SMILES	COC(=O)C/C=C/c1cccs1
InChI	1/C9H10O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h2-5,7H,6H2,1H3
InChI_3D	1S/C9H10O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h2-5,7H,6H2,1H3/b4-2+
AuxInfo	1/0/N:8,6,1,5,2,9,3,4,7,10,11,12/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:s1;d1;d2;s4;w5;;;s6s7;d7;s7s8;s3s4;s1;s2;s3;s5;s6;s8;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.5884,-1.3664,0;3.1214,-3.0144,0;2.7977,-.3885,0;1.6369,-1.6741,0;3.3306,-2.0366,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;3.4827,.7432,0;3.6103,-3.1191,0;2.6324,-2.9098,0;3.0167,-3.5034,0;3.2866,-.4932,0;2.3088,-.2839,0;
Duplicates	ChEBI188674_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188674_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188674_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188674_t0.sdf