CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188195 (2530150)

Formula C₁₈H₁₈N₂O₃S

MW 342.41

InChIKey GXNCSSOXMBXGEN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.346

PSA 99.57

MR 96.4672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.96362

PM7_Total_Energy_ev -3889.48199

PM7_Electronic_Energy_ev -29947.57504

PM7_Dipole_Debye 4.88844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 344.79

PM7_COSMO_Volue_cubic_ang 392.92

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.382455525517605

OPENEYE_Name 4-benzyl-7-hydroxy-~{N}-isopropyl-5-oxo-thieno[3,2-b]pyridine-6-carboxamide

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NC(C)C)O

Canonical_SMILES CC(NC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1)C

InChI 1/C18H18N2O3S/c1-11(2)19-17(22)14-15(21)16-13(8-9-24-16)20(18(14)23)10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H18N2O3S/c1-11(2)19-17(22)14-15(21)16-13(8-9-24-16)20(18(14)23)10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H,19,22)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,17,18,8,9,12,11,10,14,13,20,19,23,22,21,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;;s8;s15s16;s9s13s17;s14s18;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-2.1021,2.3656,0;-3.097,.6306,0;.8675,-1.4978,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;2.8483,-.788,0;3.7858,.5023,0;-2.5359,2.6143,0;-1.6684,2.1169,0;-1.8534,2.7994,0;-3.5307,.8793,0;-2.6632,.3819,0;-3.3457,.1969,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.0333,1.7468,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5188195

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188195.sdf

Formula	C₁₈H₁₈N₂O₃S
MW	342.41
InChIKey	GXNCSSOXMBXGEN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.346
PSA	99.57
MR	96.4672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.96362
PM7_Total_Energy_ev	-3889.48199
PM7_Electronic_Energy_ev	-29947.57504
PM7_Dipole_Debye	4.88844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	344.79
PM7_COSMO_Volue_cubic_ang	392.92
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.382455525517605
OPENEYE_Name	4-benzyl-7-hydroxy-~{N}-isopropyl-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NC(C)C)O
Canonical_SMILES	CC(NC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1)C
InChI	1/C18H18N2O3S/c1-11(2)19-17(22)14-15(21)16-13(8-9-24-16)20(18(14)23)10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H18N2O3S/c1-11(2)19-17(22)14-15(21)16-13(8-9-24-16)20(18(14)23)10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H,19,22)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,17,18,8,9,12,11,10,14,13,20,19,23,22,21,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;;s8;s15s16;s9s13s17;s14s18;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-2.1021,2.3656,0;-3.097,.6306,0;.8675,-1.4978,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;2.8483,-.788,0;3.7858,.5023,0;-2.5359,2.6143,0;-1.6684,2.1169,0;-1.8534,2.7994,0;-3.5307,.8793,0;-2.6632,.3819,0;-3.3457,.1969,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.0333,1.7468,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5188195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188195.sdf