CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106429 (6776)

Formula C₁₂H₈N₂O₂S

MW 244.27

InChIKey LYZFIPGJWSKQDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.29538

PSA 92.19

MR 64.645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.63597

PM7_Total_Energy_ev -2719.78443

PM7_Electronic_Energy_ev -15952.96806

PM7_Dipole_Debye 5.65677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -2.053

PM7_COSMO_Area_square_ang 258.74

PM7_COSMO_Volue_cubic_ang 277.16

PM7_Electron_Affinity_ev 2.053

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -5.6715

PM7_Electronigativity_ev 5.6715

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 4.444647264059693

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

SMILES C(#N)c1c(cc(oc1=O)c2cccnc2)SC

Canonical_SMILES CSc1cc(oc(=O)c1C#N)c1cccnc1

InChI 1/C12H8N2O2S/c1-17-11-5-10(8-3-2-4-14-7-8)16-12(15)9(11)6-13/h2-5,7H,1H3

InChI_3D 1S/C12H8N2O2S/c1-17-11-5-10(8-3-2-4-14-7-8)16-12(15)9(11)6-13/h2-5,7H,1H3

AuxInfo 1/0/N:12,2,3,4,7,1,5,6,8,9,10,11,13,14,15,16,17/rA:25nCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;d2;s2;;s3d5;;s1;s6d7;s7d8;s8;;t1;d4s5;d11;s9s11;s10s12;s2;s3;s4;s5;s7;s12;s12;s12;/rC:4.3264,-1.5216,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7284,-1.0089,0;3.4634,-1.0166,0;1.7328,-.0038,0;2.5937,-1.5103,0;3.4678,-.0114,0;3.4531,-3.0141,0;5.1895,-2.0267,0;0,2.0104,0;4.3375,.4822,0;2.6025,.5001,0;2.5893,-2.5102,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2946,-1.2577,0;3.705,-2.5821,0;3.2012,-3.446,0;3.885,-3.266,0;

Duplicates CHEMBL106429

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106429.sdf

Formula	C₁₂H₈N₂O₂S
MW	244.27
InChIKey	LYZFIPGJWSKQDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.29538
PSA	92.19
MR	64.645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.63597
PM7_Total_Energy_ev	-2719.78443
PM7_Electronic_Energy_ev	-15952.96806
PM7_Dipole_Debye	5.65677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-2.053
PM7_COSMO_Area_square_ang	258.74
PM7_COSMO_Volue_cubic_ang	277.16
PM7_Electron_Affinity_ev	2.053
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-5.6715
PM7_Electronigativity_ev	5.6715
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	4.444647264059693
OPENEYE_Name	4-methylsulfanyl-2-oxo-6-(3-pyridyl)pyran-3-carbonitrile
SMILES	C(#N)c1c(cc(oc1=O)c2cccnc2)SC
Canonical_SMILES	CSc1cc(oc(=O)c1C#N)c1cccnc1
InChI	1/C12H8N2O2S/c1-17-11-5-10(8-3-2-4-14-7-8)16-12(15)9(11)6-13/h2-5,7H,1H3
InChI_3D	1S/C12H8N2O2S/c1-17-11-5-10(8-3-2-4-14-7-8)16-12(15)9(11)6-13/h2-5,7H,1H3
AuxInfo	1/0/N:12,2,3,4,7,1,5,6,8,9,10,11,13,14,15,16,17/rA:25nCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;d2;s2;;s3d5;;s1;s6d7;s7d8;s8;;t1;d4s5;d11;s9s11;s10s12;s2;s3;s4;s5;s7;s12;s12;s12;/rC:4.3264,-1.5216,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7284,-1.0089,0;3.4634,-1.0166,0;1.7328,-.0038,0;2.5937,-1.5103,0;3.4678,-.0114,0;3.4531,-3.0141,0;5.1895,-2.0267,0;0,2.0104,0;4.3375,.4822,0;2.6025,.5001,0;2.5893,-2.5102,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2946,-1.2577,0;3.705,-2.5821,0;3.2012,-3.446,0;3.885,-3.266,0;
Duplicates	CHEMBL106429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106429.sdf