CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183413 (98228)

Formula C₁₀H₉NO₂S

MW 207.25

InChIKey VUIZJFXISSCVIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.21818

PSA 78.33

MR 54.672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.45685

PM7_Total_Energy_ev -2302.00753

PM7_Electronic_Energy_ev -12271.51415

PM7_Dipole_Debye 2.63704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 238.68

PM7_COSMO_Volue_cubic_ang 247.22

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -5.4575

PM7_Electronigativity_ev 5.4575

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 3.7687341832215613

OPENEYE_Name ethyl (~{E})-2-cyano-3-(3-thienyl)prop-2-enoate

SMILES C(#N)C(=Cc1ccsc1)C(=O)OCC

Canonical_SMILES CCOC(=O)/C(=C/c1cscc1)/C#N

InChI 1/C10H9NO2S/c1-2-13-10(12)9(6-11)5-8-3-4-14-7-8/h3-5,7H,2H2,1H3

InChI_3D 1S/C10H9NO2S/c1-2-13-10(12)9(6-11)5-8-3-4-14-7-8/h3-5,7H,2H2,1H3/b9-5+

AuxInfo 1/0/N:9,10,2,3,6,1,4,5,7,8,11,12,13,14/rA:23nCCCCCCCCCCNOOSHHHHHHHHH/rB:;d2;;s2d4;s5;s1w6;s7;;s9;t1;d8;s8s10;s3s4;s2;s3;s4;s6;s9;s9;s9;s10;s10;/rC:.1858,-1.8261,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.1805,-1.7228,0;1.7673,-2.5325,0;2.5331,-5.065,0;1.9462,-4.2553,0;-.8088,-1.9294,0;2.7619,-2.4292,0;1.3594,-3.4456,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.0856,-.7581,0;2.1282,-5.3584,0;2.9379,-4.7716,0;2.8265,-5.4699,0;2.3511,-3.9619,0;1.5414,-4.5487,0;

Duplicates ChEBI183413

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183413.sdf

Formula	C₁₀H₉NO₂S
MW	207.25
InChIKey	VUIZJFXISSCVIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.21818
PSA	78.33
MR	54.672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.45685
PM7_Total_Energy_ev	-2302.00753
PM7_Electronic_Energy_ev	-12271.51415
PM7_Dipole_Debye	2.63704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	238.68
PM7_COSMO_Volue_cubic_ang	247.22
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-5.4575
PM7_Electronigativity_ev	5.4575
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	3.7687341832215613
OPENEYE_Name	ethyl (~{E})-2-cyano-3-(3-thienyl)prop-2-enoate
SMILES	C(#N)C(=Cc1ccsc1)C(=O)OCC
Canonical_SMILES	CCOC(=O)/C(=C/c1cscc1)/C#N
InChI	1/C10H9NO2S/c1-2-13-10(12)9(6-11)5-8-3-4-14-7-8/h3-5,7H,2H2,1H3
InChI_3D	1S/C10H9NO2S/c1-2-13-10(12)9(6-11)5-8-3-4-14-7-8/h3-5,7H,2H2,1H3/b9-5+
AuxInfo	1/0/N:9,10,2,3,6,1,4,5,7,8,11,12,13,14/rA:23nCCCCCCCCCCNOOSHHHHHHHHH/rB:;d2;;s2d4;s5;s1w6;s7;;s9;t1;d8;s8s10;s3s4;s2;s3;s4;s6;s9;s9;s9;s10;s10;/rC:.1858,-1.8261,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.1805,-1.7228,0;1.7673,-2.5325,0;2.5331,-5.065,0;1.9462,-4.2553,0;-.8088,-1.9294,0;2.7619,-2.4292,0;1.3594,-3.4456,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.0856,-.7581,0;2.1282,-5.3584,0;2.9379,-4.7716,0;2.8265,-5.4699,0;2.3511,-3.9619,0;1.5414,-4.5487,0;
Duplicates	ChEBI183413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183413.sdf