CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197594_p0 (2540472)

Formula C₂₃H₂₇N₃O₃S

MW 425.54

InChIKey KWZKKFQROIZYMU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.6074

PSA 102.81

MR 125.199

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.32889

PM7_Total_Energy_ev -4811.21491

PM7_Electronic_Energy_ev -41464.99445

PM7_Dipole_Debye 4.92531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 436.89

PM7_COSMO_Volue_cubic_ang 505.06

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 3.343210562794566

OPENEYE_Name 4-benzyl-7-hydroxy-~{N}-[2-(4-methyl-1-piperidyl)ethyl]-5-oxo-thieno[3,2-b]pyridine-6-carboxamide

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCCN4CCC(CC4)C)O

Canonical_SMILES CC1CCN(CC1)CCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C23H27N3O3S/c1-16-7-11-25(12-8-16)13-10-24-22(28)19-20(27)21-18(9-14-30-21)26(23(19)29)15-17-5-3-2-4-6-17/h2-6,9,14,16,27H,7-8,10-13,15H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C23H27N3O3S/c1-16-7-11-25(12-8-16)13-10-24-22(28)19-20(27)21-18(9-14-30-21)26(23(19)29)15-17-5-3-2-4-6-17/h2-6,9,14,16,27H,7-8,10-13,15H2,1H3,(H,24,28)

AuxInfo 1/1/N:20,1,2,3,4,5,15,16,6,23,17,18,22,7,21,19,8,9,12,11,10,14,13,26,25,24,29,28,27,30/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;;s15;s16;s15s16;s19;s8;;s22;s9s13s21;s17s18s22;s14s23;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;/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;;-1.5181,1.8763,0;-5.8661,4.3712,0;-6.7291,2.8661,0;-4.9941,3.8712,0;-5.8571,2.3661,0;-6.7292,3.8661,0;-7.3342,5.5082,0;.8675,-1.4978,0;-4.1177,2.3686,0;-3.2502,1.8712,0;.868,-.4978,0;-4.9852,2.8661,0;-2.3827,1.3738,0;-.8653,-.5013,0;-1.5211,2.8763,0;.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;-6.1893,4.7527,0;-5.5462,4.7555,0;-6.8992,2.3959,0;-7.2216,2.9524,0;-4.8254,4.3419,0;-4.5011,3.7878,0;-5.5361,1.9827,0;-6.1781,1.9827,0;-7.2214,3.7783,0;-7.8033,5.3354,0;-6.865,5.6811,0;-7.507,5.9774,0;.3675,-1.4975,0;1.3675,-1.4981,0;-4.3664,1.9349,0;-3.8689,2.8024,0;-3.0014,2.305,0;-3.4989,1.4375,0;-2.3812,.8738,0;.435,2.7638,0;

Duplicates CHEMBL5197594_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197594_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197594_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197594_p0.sdf

Formula	C₂₃H₂₇N₃O₃S
MW	425.54
InChIKey	KWZKKFQROIZYMU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.6074
PSA	102.81
MR	125.199
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.32889
PM7_Total_Energy_ev	-4811.21491
PM7_Electronic_Energy_ev	-41464.99445
PM7_Dipole_Debye	4.92531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	436.89
PM7_COSMO_Volue_cubic_ang	505.06
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	3.343210562794566
OPENEYE_Name	4-benzyl-7-hydroxy-~{N}-[2-(4-methyl-1-piperidyl)ethyl]-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCCN4CCC(CC4)C)O
Canonical_SMILES	CC1CCN(CC1)CCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C23H27N3O3S/c1-16-7-11-25(12-8-16)13-10-24-22(28)19-20(27)21-18(9-14-30-21)26(23(19)29)15-17-5-3-2-4-6-17/h2-6,9,14,16,27H,7-8,10-13,15H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H27N3O3S/c1-16-7-11-25(12-8-16)13-10-24-22(28)19-20(27)21-18(9-14-30-21)26(23(19)29)15-17-5-3-2-4-6-17/h2-6,9,14,16,27H,7-8,10-13,15H2,1H3,(H,24,28)
AuxInfo	1/1/N:20,1,2,3,4,5,15,16,6,23,17,18,22,7,21,19,8,9,12,11,10,14,13,26,25,24,29,28,27,30/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;;s15;s16;s15s16;s19;s8;;s22;s9s13s21;s17s18s22;s14s23;d13;d14;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;/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;;-1.5181,1.8763,0;-5.8661,4.3712,0;-6.7291,2.8661,0;-4.9941,3.8712,0;-5.8571,2.3661,0;-6.7292,3.8661,0;-7.3342,5.5082,0;.8675,-1.4978,0;-4.1177,2.3686,0;-3.2502,1.8712,0;.868,-.4978,0;-4.9852,2.8661,0;-2.3827,1.3738,0;-.8653,-.5013,0;-1.5211,2.8763,0;.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;-6.1893,4.7527,0;-5.5462,4.7555,0;-6.8992,2.3959,0;-7.2216,2.9524,0;-4.8254,4.3419,0;-4.5011,3.7878,0;-5.5361,1.9827,0;-6.1781,1.9827,0;-7.2214,3.7783,0;-7.8033,5.3354,0;-6.865,5.6811,0;-7.507,5.9774,0;.3675,-1.4975,0;1.3675,-1.4981,0;-4.3664,1.9349,0;-3.8689,2.8024,0;-3.0014,2.305,0;-3.4989,1.4375,0;-2.3812,.8738,0;.435,2.7638,0;
Duplicates	CHEMBL5197594_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197594_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197594_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197594_p0.sdf