CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110568 (11426)

Formula C₁₁H₇NO₃S

MW 233.24

InChIKey MJJFTHLSJNUIKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

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 1.5

logP 2.49338

PSA 92.44

MR 59.116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.71604

PM7_Total_Energy_ev -2691.80738

PM7_Electronic_Energy_ev -15029.75245

PM7_Dipole_Debye 8.20271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -2.002

PM7_COSMO_Area_square_ang 245.34

PM7_COSMO_Volue_cubic_ang 259.14

PM7_Electron_Affinity_ev 2.002

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -5.5915

PM7_Electronigativity_ev 5.5915

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 4.355045584343223

OPENEYE_Name 6-(2-furyl)-4-methylsulfanyl-2-oxo-pyran-3-carbonitrile

SMILES C(#N)c1c(cc(oc1=O)c2ccco2)SC

Canonical_SMILES CSc1cc(oc(=O)c1C#N)c1ccco1

InChI 1/C11H7NO3S/c1-16-10-5-9(8-3-2-4-14-8)15-11(13)7(10)6-12/h2-5H,1H3

InChI_3D 1S/C11H7NO3S/c1-16-10-5-9(8-3-2-4-14-8)15-11(13)7(10)6-12/h2-5H,1H3

AuxInfo 1/0/N:11,2,3,4,6,1,7,5,8,9,10,12,13,14,15,16/rA:23nCCCCCCCCCCCNOOOSHHHHHHH/rB:;s2;d2;d3;;s1;s5d6;s6d7;s7;;t1;d10;s4s5;s8s10;s9s11;s2;s3;s4;s6;s11;s11;s11;/rC:1.7328,-.0038,0;-3.3226,2.3323,0;-2.6492,1.591,0;-2.8241,3.1992,0;-1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.866,-1.5,0;2.5981,-.505,0;1.735,2.0001,0;-1.844,2.9988,0;0,2.0104,0;0,-1,0;-3.8197,2.2786,0;-2.7516,1.1016,0;-3.0296,3.655,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates CHEMBL110568

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110568.sdf

Formula	C₁₁H₇NO₃S
MW	233.24
InChIKey	MJJFTHLSJNUIKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
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	1.5
logP	2.49338
PSA	92.44
MR	59.116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.71604
PM7_Total_Energy_ev	-2691.80738
PM7_Electronic_Energy_ev	-15029.75245
PM7_Dipole_Debye	8.20271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-2.002
PM7_COSMO_Area_square_ang	245.34
PM7_COSMO_Volue_cubic_ang	259.14
PM7_Electron_Affinity_ev	2.002
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-5.5915
PM7_Electronigativity_ev	5.5915
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	4.355045584343223
OPENEYE_Name	6-(2-furyl)-4-methylsulfanyl-2-oxo-pyran-3-carbonitrile
SMILES	C(#N)c1c(cc(oc1=O)c2ccco2)SC
Canonical_SMILES	CSc1cc(oc(=O)c1C#N)c1ccco1
InChI	1/C11H7NO3S/c1-16-10-5-9(8-3-2-4-14-8)15-11(13)7(10)6-12/h2-5H,1H3
InChI_3D	1S/C11H7NO3S/c1-16-10-5-9(8-3-2-4-14-8)15-11(13)7(10)6-12/h2-5H,1H3
AuxInfo	1/0/N:11,2,3,4,6,1,7,5,8,9,10,12,13,14,15,16/rA:23nCCCCCCCCCCCNOOOSHHHHHHH/rB:;s2;d2;d3;;s1;s5d6;s6d7;s7;;t1;d10;s4s5;s8s10;s9s11;s2;s3;s4;s6;s11;s11;s11;/rC:1.7328,-.0038,0;-3.3226,2.3323,0;-2.6492,1.591,0;-2.8241,3.1992,0;-1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.866,-1.5,0;2.5981,-.505,0;1.735,2.0001,0;-1.844,2.9988,0;0,2.0104,0;0,-1,0;-3.8197,2.2786,0;-2.7516,1.1016,0;-3.0296,3.655,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	CHEMBL110568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110568.sdf