CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188646 (2530635)

Formula C₁₁H₉NO₂S

MW 219.26

InChIKey FSKKTSOWADNOOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 4

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 2.73

logP 1.8668

PSA 67.43

MR 60.179

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.10781

PM7_Total_Energy_ev -2423.18955

PM7_Electronic_Energy_ev -12568.90316

PM7_Dipole_Debye 2.56375

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 263.12

PM7_COSMO_Volue_cubic_ang 261.45

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 3.6459076322352013

OPENEYE_Name methyl (2~{E},4~{E})-5-(2-ethynylthiazol-4-yl)penta-2,4-dienoate

SMILES C#Cc1nc(cs1)C=CC=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/C=C/c1csc(n1)C#C

InChI 1/C11H9NO2S/c1-3-10-12-9(8-15-10)6-4-5-7-11(13)14-2/h1,4-8H,2H3

InChI_3D 1S/C11H9NO2S/c1-3-10-12-9(8-15-10)6-4-5-7-11(13)14-2/h1,4-8H,2H3/b6-4+,7-5+

AuxInfo 1/0/N:1,11,2,7,8,6,9,3,5,4,10,12,13,14,15/rA:24nCCCCCCCCCCCNOOSHHHHHHHHH/rB:t1;;s2;d3;s5;w6;s7;w8;s9;;d4s5;d10;s10s11;s3s4;s1;s3;s6;s7;s8;s9;s11;s11;s11;/rC:3.216,1.5674,0;2.2646,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;-.1833,-1.7223,0;-.7722,-2.5306,0;-.3667,-3.4446,0;-.9555,-4.2529,0;-1.1389,-5.9752,0;1.0014,0,0;-1.9499,-4.147,0;-.55,-5.167,0;.5007,1.5426,0;3.6918,1.7213,0;-.7821,1.1062,0;-1.086,-.7553,0;.3139,-1.7752,0;-1.2694,-2.4776,0;.1305,-3.4976,0;-.7347,-6.2696,0;-1.543,-5.6808,0;-1.4333,-6.3793,0;

Duplicates CHEMBL5188646

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188646.sdf

Formula	C₁₁H₉NO₂S
MW	219.26
InChIKey	FSKKTSOWADNOOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	4
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	2.73
logP	1.8668
PSA	67.43
MR	60.179
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.10781
PM7_Total_Energy_ev	-2423.18955
PM7_Electronic_Energy_ev	-12568.90316
PM7_Dipole_Debye	2.56375
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	263.12
PM7_COSMO_Volue_cubic_ang	261.45
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	3.6459076322352013
OPENEYE_Name	methyl (2~{E},4~{E})-5-(2-ethynylthiazol-4-yl)penta-2,4-dienoate
SMILES	C#Cc1nc(cs1)C=CC=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/C=C/c1csc(n1)C#C
InChI	1/C11H9NO2S/c1-3-10-12-9(8-15-10)6-4-5-7-11(13)14-2/h1,4-8H,2H3
InChI_3D	1S/C11H9NO2S/c1-3-10-12-9(8-15-10)6-4-5-7-11(13)14-2/h1,4-8H,2H3/b6-4+,7-5+
AuxInfo	1/0/N:1,11,2,7,8,6,9,3,5,4,10,12,13,14,15/rA:24nCCCCCCCCCCCNOOSHHHHHHHHH/rB:t1;;s2;d3;s5;w6;s7;w8;s9;;d4s5;d10;s10s11;s3s4;s1;s3;s6;s7;s8;s9;s11;s11;s11;/rC:3.216,1.5674,0;2.2646,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;-.1833,-1.7223,0;-.7722,-2.5306,0;-.3667,-3.4446,0;-.9555,-4.2529,0;-1.1389,-5.9752,0;1.0014,0,0;-1.9499,-4.147,0;-.55,-5.167,0;.5007,1.5426,0;3.6918,1.7213,0;-.7821,1.1062,0;-1.086,-.7553,0;.3139,-1.7752,0;-1.2694,-2.4776,0;.1305,-3.4976,0;-.7347,-6.2696,0;-1.543,-5.6808,0;-1.4333,-6.3793,0;
Duplicates	CHEMBL5188646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188646.sdf