CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105264 (5462)

Formula C₁₃H₉NO₂S

MW 243.28

InChIKey OMAYNBSQUIYKJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.2361

PSA 67.43

MR 68.4055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.07692

PM7_Total_Energy_ev -2671.2296

PM7_Electronic_Energy_ev -15939.49132

PM7_Dipole_Debye 2.65721

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 253.81

PM7_COSMO_Volue_cubic_ang 266.64

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.354522575250836

OPENEYE_Name methyl benzothiopheno[2,3-c]pyridine-3-carboxylate

SMILES c1ccc2c(c1)c3cc(ncc3s2)C(=O)OC

Canonical_SMILES COC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C13H9NO2S/c1-16-13(15)10-6-9-8-4-2-3-5-11(8)17-12(9)7-14-10/h2-7H,1H3

InChI_3D 1S/C13H9NO2S/c1-16-13(15)10-6-9-8-4-2-3-5-11(8)17-12(9)7-14-10/h2-7H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,11,9,10,12,14,15,16,17/rA:26nCCCCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s6d11;d12;s12s13;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-5.6801,-3.3643,0;-4.9434,.0258,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-6.0167,-3.734,0;

Duplicates CHEMBL105264

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105264.sdf

Formula	C₁₃H₉NO₂S
MW	243.28
InChIKey	OMAYNBSQUIYKJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.2361
PSA	67.43
MR	68.4055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.07692
PM7_Total_Energy_ev	-2671.2296
PM7_Electronic_Energy_ev	-15939.49132
PM7_Dipole_Debye	2.65721
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	253.81
PM7_COSMO_Volue_cubic_ang	266.64
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.354522575250836
OPENEYE_Name	methyl benzothiopheno[2,3-c]pyridine-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)OC
Canonical_SMILES	COC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C13H9NO2S/c1-16-13(15)10-6-9-8-4-2-3-5-11(8)17-12(9)7-14-10/h2-7H,1H3
InChI_3D	1S/C13H9NO2S/c1-16-13(15)10-6-9-8-4-2-3-5-11(8)17-12(9)7-14-10/h2-7H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,11,9,10,12,14,15,16,17/rA:26nCCCCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s6d11;d12;s12s13;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-5.6801,-3.3643,0;-4.9434,.0258,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-6.0167,-3.734,0;
Duplicates	CHEMBL105264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105264.sdf