CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190645 (104576)

Formula C₁₁H₁₂N₂O₂S

MW 236.29

InChIKey WZMFHZGFBDLDTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.4189

PSA 72.36

MR 62.4935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.23318

PM7_Total_Energy_ev -2652.05249

PM7_Electronic_Energy_ev -15806.98809

PM7_Dipole_Debye 2.40537

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.545

PM7_COSMO_Area_square_ang 260.18

PM7_COSMO_Volue_cubic_ang 270.34

PM7_Electron_Affinity_ev 1.545

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.407

PM7_Electronigativity_ev 5.407

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.785040005178664

OPENEYE_Name ethyl 4-methyl-2-pyrrol-1-yl-thiazole-5-carboxylate

SMILES c1ccn(c1)c2nc(c(s2)C(=O)OCC)C

Canonical_SMILES CCOC(=O)c1sc(nc1C)n1cccc1

InChI 1/C11H12N2O2S/c1-3-15-10(14)9-8(2)12-11(16-9)13-6-4-5-7-13/h4-7H,3H2,1-2H3

InChI_3D 1S/C11H12N2O2S/c1-3-15-10(14)9-8(2)12-11(16-9)13-6-4-5-7-13/h4-7H,3H2,1-2H3

AuxInfo 1/0/N:10,9,11,1,2,3,4,6,5,8,7,12,13,14,15,16/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;s6;;s10;s6d7;s3s4s7;d8;s8s11;s5s7;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.0015,4.0828,0;.9985,4.0857,0;.4993,2.5426,0;-.5892,4.892,0;1.5851,4.8956,0;-2.759,6.4059,0;-2.1713,5.5967,0;1.3081,3.1334,0;.5008,1.5426,0;-.1823,5.8054,0;-1.5837,4.7876,0;-.3137,3.1325,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;1.1801,5.1889,0;1.99,4.6023,0;1.8783,5.3006,0;-3.1635,6.112,0;-2.3544,6.6997,0;-3.0528,6.8104,0;-1.7668,5.8906,0;-2.5759,5.3029,0;

Duplicates ChEBI190645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190645.sdf

Formula	C₁₁H₁₂N₂O₂S
MW	236.29
InChIKey	WZMFHZGFBDLDTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.4189
PSA	72.36
MR	62.4935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.23318
PM7_Total_Energy_ev	-2652.05249
PM7_Electronic_Energy_ev	-15806.98809
PM7_Dipole_Debye	2.40537
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.545
PM7_COSMO_Area_square_ang	260.18
PM7_COSMO_Volue_cubic_ang	270.34
PM7_Electron_Affinity_ev	1.545
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.407
PM7_Electronigativity_ev	5.407
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.785040005178664
OPENEYE_Name	ethyl 4-methyl-2-pyrrol-1-yl-thiazole-5-carboxylate
SMILES	c1ccn(c1)c2nc(c(s2)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1sc(nc1C)n1cccc1
InChI	1/C11H12N2O2S/c1-3-15-10(14)9-8(2)12-11(16-9)13-6-4-5-7-13/h4-7H,3H2,1-2H3
InChI_3D	1S/C11H12N2O2S/c1-3-15-10(14)9-8(2)12-11(16-9)13-6-4-5-7-13/h4-7H,3H2,1-2H3
AuxInfo	1/0/N:10,9,11,1,2,3,4,6,5,8,7,12,13,14,15,16/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;s6;;s10;s6d7;s3s4s7;d8;s8s11;s5s7;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.0015,4.0828,0;.9985,4.0857,0;.4993,2.5426,0;-.5892,4.892,0;1.5851,4.8956,0;-2.759,6.4059,0;-2.1713,5.5967,0;1.3081,3.1334,0;.5008,1.5426,0;-.1823,5.8054,0;-1.5837,4.7876,0;-.3137,3.1325,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;1.1801,5.1889,0;1.99,4.6023,0;1.8783,5.3006,0;-3.1635,6.112,0;-2.3544,6.6997,0;-3.0528,6.8104,0;-1.7668,5.8906,0;-2.5759,5.3029,0;
Duplicates	ChEBI190645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190645.sdf