CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106010 (6299)

Formula C₁₅H₁₂N₂O₄S

MW 316.33

InChIKey CNXIOQVBTGOAJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.2566

PSA 123.66

MR 84.0829

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.1897

PM7_Total_Energy_ev -3734.39138

PM7_Electronic_Energy_ev -24800.75625

PM7_Dipole_Debye 2.67011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 315.34

PM7_COSMO_Volue_cubic_ang 340.68

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 3.8477194897809146

OPENEYE_Name ethyl 3-amino-4-oxo-6-(3-pyridyl)thieno[3,2-c]pyran-2-carboxylate

SMILES c1cc(cnc1)c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2

Canonical_SMILES CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1cccnc1

InChI 1/C15H12N2O4S/c1-2-20-15(19)13-12(16)11-10(22-13)6-9(21-14(11)18)8-4-3-5-17-7-8/h3-7H,2,16H2,1H3

InChI_3D 1S/C15H12N2O4S/c1-2-20-15(19)13-12(16)11-10(22-13)6-9(21-14(11)18)8-4-3-5-17-7-8/h3-7H,2,16H2,1H3

AuxInfo 1/0/N:14,15,1,2,3,10,4,5,11,8,6,7,9,12,13,17,16,18,19,21,20,22/rA:34nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d6;d7;s8;s5d10;s6;s9;;s14;d3s4;s7;d12;d13;s11s12;s13s15;s8s9;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s17;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4744,-1.0011,0;4.2239,-1.6738,0;2.603,-1.5059,0;3.8156,-2.5945,0;1.7284,-1.0094,0;1.7328,-.0038,0;3.469,-.0011,0;4.3168,-3.4598,0;1.818,-4.3294,0;2.818,-4.328,0;0,2.0104,0;5.2017,-1.4644,0;4.3341,.5007,0;5.3168,-3.4584,0;2.6031,.5004,0;3.818,-4.3266,0;2.814,-2.4906,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,-1.2601,0;1.8187,-4.8294,0;1.8173,-3.8294,0;1.318,-4.3301,0;2.8173,-3.828,0;2.8187,-4.828,0;5.3555,-.9887,0;5.5369,-1.8355,0;

Duplicates CHEMBL106010

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106010.sdf

Formula	C₁₅H₁₂N₂O₄S
MW	316.33
InChIKey	CNXIOQVBTGOAJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.2566
PSA	123.66
MR	84.0829
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.1897
PM7_Total_Energy_ev	-3734.39138
PM7_Electronic_Energy_ev	-24800.75625
PM7_Dipole_Debye	2.67011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	315.34
PM7_COSMO_Volue_cubic_ang	340.68
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	3.8477194897809146
OPENEYE_Name	ethyl 3-amino-4-oxo-6-(3-pyridyl)thieno[3,2-c]pyran-2-carboxylate
SMILES	c1cc(cnc1)c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2
Canonical_SMILES	CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1cccnc1
InChI	1/C15H12N2O4S/c1-2-20-15(19)13-12(16)11-10(22-13)6-9(21-14(11)18)8-4-3-5-17-7-8/h3-7H,2,16H2,1H3
InChI_3D	1S/C15H12N2O4S/c1-2-20-15(19)13-12(16)11-10(22-13)6-9(21-14(11)18)8-4-3-5-17-7-8/h3-7H,2,16H2,1H3
AuxInfo	1/0/N:14,15,1,2,3,10,4,5,11,8,6,7,9,12,13,17,16,18,19,21,20,22/rA:34nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d6;d7;s8;s5d10;s6;s9;;s14;d3s4;s7;d12;d13;s11s12;s13s15;s8s9;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s17;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4744,-1.0011,0;4.2239,-1.6738,0;2.603,-1.5059,0;3.8156,-2.5945,0;1.7284,-1.0094,0;1.7328,-.0038,0;3.469,-.0011,0;4.3168,-3.4598,0;1.818,-4.3294,0;2.818,-4.328,0;0,2.0104,0;5.2017,-1.4644,0;4.3341,.5007,0;5.3168,-3.4584,0;2.6031,.5004,0;3.818,-4.3266,0;2.814,-2.4906,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,-1.2601,0;1.8187,-4.8294,0;1.8173,-3.8294,0;1.318,-4.3301,0;2.8173,-3.828,0;2.8187,-4.828,0;5.3555,-.9887,0;5.5369,-1.8355,0;
Duplicates	CHEMBL106010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106010.sdf