CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191871 (2534212)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey WKZXVLZFEHCMFZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

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 4.45

logP 4.2703

PSA 99.57

MR 108.774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.48314

PM7_Total_Energy_ev -4312.23536

PM7_Electronic_Energy_ev -35654.82981

PM7_Dipole_Debye 4.817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 381.51

PM7_COSMO_Volue_cubic_ang 445.64

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.3773366297468352

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

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NC4CCCCC4)O

Canonical_SMILES O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NC1CCCCC1

InChI 1/C21H22N2O3S/c24-18-17(20(25)22-15-9-5-2-6-10-15)21(26)23(16-11-12-27-19(16)18)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15,24H,2,5-6,9-10,13H2,(H,22,25)/f/h22H

InChI_3D 1S/C21H22N2O3S/c24-18-17(20(25)22-15-9-5-2-6-10-15)21(26)23(16-11-12-27-19(16)18)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15,24H,2,5-6,9-10,13H2,(H,22,25)

AuxInfo 1/1/N:1,15,2,3,16,17,4,5,18,19,6,7,21,8,20,9,12,11,10,14,13,23,22,26,25,24,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s15;s15;s16;s17;s18s19;s8;s9s13s21;s14s20;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s23;s26;/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;-5.2283,1.5124,0;-4.5839,.7476,0;-4.8936,2.4547,0;-3.5949,.927,0;-3.9046,2.6342,0;-3.2502,1.8712,0;.8675,-1.4978,0;.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;-5.6628,1.7598,0;-5.5482,1.1281,0;-5.0162,.4963,0;-4.4111,.2784,0;-4.8966,2.9547,0;-5.3866,2.5382,0;-3.5934,.427,0;-3.1024,.8407,0;-3.4738,2.888,0;-4.0788,3.1028,0;-2.9314,2.2564,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5191871

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191871.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191871.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191871.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	WKZXVLZFEHCMFZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
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	4.45
logP	4.2703
PSA	99.57
MR	108.774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.48314
PM7_Total_Energy_ev	-4312.23536
PM7_Electronic_Energy_ev	-35654.82981
PM7_Dipole_Debye	4.817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	381.51
PM7_COSMO_Volue_cubic_ang	445.64
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.3773366297468352
OPENEYE_Name	4-benzyl-~{N}-cyclohexyl-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NC4CCCCC4)O
Canonical_SMILES	O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NC1CCCCC1
InChI	1/C21H22N2O3S/c24-18-17(20(25)22-15-9-5-2-6-10-15)21(26)23(16-11-12-27-19(16)18)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15,24H,2,5-6,9-10,13H2,(H,22,25)/f/h22H
InChI_3D	1S/C21H22N2O3S/c24-18-17(20(25)22-15-9-5-2-6-10-15)21(26)23(16-11-12-27-19(16)18)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15,24H,2,5-6,9-10,13H2,(H,22,25)
AuxInfo	1/1/N:1,15,2,3,16,17,4,5,18,19,6,7,21,8,20,9,12,11,10,14,13,23,22,26,25,24,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s15;s15;s16;s17;s18s19;s8;s9s13s21;s14s20;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s23;s26;/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;-5.2283,1.5124,0;-4.5839,.7476,0;-4.8936,2.4547,0;-3.5949,.927,0;-3.9046,2.6342,0;-3.2502,1.8712,0;.8675,-1.4978,0;.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;-5.6628,1.7598,0;-5.5482,1.1281,0;-5.0162,.4963,0;-4.4111,.2784,0;-4.8966,2.9547,0;-5.3866,2.5382,0;-3.5934,.427,0;-3.1024,.8407,0;-3.4738,2.888,0;-4.0788,3.1028,0;-2.9314,2.2564,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5191871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191871.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191871.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191871.sdf