CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110233 (11048)

Formula C₁₂H₈N₂O₂S

MW 244.27

InChIKey DNYMINFGDAKGQH-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 25.47109

PM7_Total_Energy_ev -2719.74776

PM7_Electronic_Energy_ev -15957.92195

PM7_Dipole_Debye 5.65

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -2.143

PM7_COSMO_Area_square_ang 258.48

PM7_COSMO_Volue_cubic_ang 276.93

PM7_Electron_Affinity_ev 2.143

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -5.7435

PM7_Electronigativity_ev 5.7435

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 4.581001562283016

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

SMILES C(#N)c1c(cc(oc1=O)c2ccncc2)SC

Canonical_SMILES CSc1cc(oc(=O)c1C#N)c1ccncc1

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

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

AuxInfo 1/0/N:12,2,3,4,5,7,1,6,8,9,10,11,13,14,15,16,17/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;;d2;s3;s2d3;;s1;s6d7;s7d8;s8;;t1;s4d5;d11;s9s11;s10s12;s2;s3;s4;s5;s7;s12;s12;s12;/rC:-.0133,-4.0051,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.872,-1.5,0;-.0089,-3.0051,0;0,-1,0;-.8721,-2.5001,0;.8631,-2.5051,0;-2.3931,-4.3706,0;-.0177,-5.0051,0;0,2.0104,0;1.7261,-3.0102,0;.872,-1.5,0;-2.3902,-3.3706,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-1.2494,0;-1.8931,-4.3721,0;-2.8931,-4.3691,0;-2.3946,-4.8706,0;

Duplicates CHEMBL110233

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110233.sdf

Formula	C₁₂H₈N₂O₂S
MW	244.27
InChIKey	DNYMINFGDAKGQH-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	25.47109
PM7_Total_Energy_ev	-2719.74776
PM7_Electronic_Energy_ev	-15957.92195
PM7_Dipole_Debye	5.65
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-2.143
PM7_COSMO_Area_square_ang	258.48
PM7_COSMO_Volue_cubic_ang	276.93
PM7_Electron_Affinity_ev	2.143
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-5.7435
PM7_Electronigativity_ev	5.7435
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	4.581001562283016
OPENEYE_Name	4-methylsulfanyl-2-oxo-6-(4-pyridyl)pyran-3-carbonitrile
SMILES	C(#N)c1c(cc(oc1=O)c2ccncc2)SC
Canonical_SMILES	CSc1cc(oc(=O)c1C#N)c1ccncc1
InChI	1/C12H8N2O2S/c1-17-11-6-10(8-2-4-14-5-3-8)16-12(15)9(11)7-13/h2-6H,1H3
InChI_3D	1S/C12H8N2O2S/c1-17-11-6-10(8-2-4-14-5-3-8)16-12(15)9(11)7-13/h2-6H,1H3
AuxInfo	1/0/N:12,2,3,4,5,7,1,6,8,9,10,11,13,14,15,16,17/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;;d2;s3;s2d3;;s1;s6d7;s7d8;s8;;t1;s4d5;d11;s9s11;s10s12;s2;s3;s4;s5;s7;s12;s12;s12;/rC:-.0133,-4.0051,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.872,-1.5,0;-.0089,-3.0051,0;0,-1,0;-.8721,-2.5001,0;.8631,-2.5051,0;-2.3931,-4.3706,0;-.0177,-5.0051,0;0,2.0104,0;1.7261,-3.0102,0;.872,-1.5,0;-2.3902,-3.3706,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-1.2494,0;-1.8931,-4.3721,0;-2.8931,-4.3691,0;-2.3946,-4.8706,0;
Duplicates	CHEMBL110233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110233.sdf