CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188310 (2530280)

Formula C₂₁H₁₇N₃O₃S

MW 391.44

InChIKey VRQFVEDYVFJJGS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.5328

PSA 112.46

MR 109.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.81938

PM7_Total_Energy_ev -4429.43953

PM7_Electronic_Energy_ev -35803.62084

PM7_Dipole_Debye 5.63781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 379.83

PM7_COSMO_Volue_cubic_ang 440.83

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.0716932586504044

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

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccccn4)O

Canonical_SMILES O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NCc1ccccn1

InChI 1/C21H17N3O3S/c25-18-17(20(26)23-12-15-8-4-5-10-22-15)21(27)24(16-9-11-28-19(16)18)13-14-6-2-1-3-7-14/h1-11,25H,12-13H2,(H,23,26)/f/h23H

InChI_3D 1S/C21H17N3O3S/c25-18-17(20(26)23-12-15-8-4-5-10-22-15)21(27)24(16-9-11-28-19(16)18)13-14-6-2-1-3-7-14/h1-11,25H,12-13H2,(H,23,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,21,20,12,15,13,17,16,14,19,18,22,24,23,27,26,25,28/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;d6s7;s9;d13;d8;s14;d16;s17;s17;s12;s15;d10s15;s13s18s20;s19s21;d18;d19;s16;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s24;s27;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-5.2021,1.9852,0;-5.2109,2.9852,0;-.0008,-3.005,0;1.7342,-3.006,0;-4.3346,1.4878,0;2.6938,-.3125,0;-4.3434,3.493,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;-3.467,1.9956,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;.8675,-1.4978,0;-2.5995,1.4981,0;-3.467,3.0007,0;.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;-5.6337,1.7327,0;-5.6458,3.232,0;-.4344,-2.7561,0;2.1681,-2.7575,0;-4.3324,.9878,0;2.8483,-.788,0;-4.3478,3.993,0;3.7858,.5023,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5188310

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188310.sdf

Formula	C₂₁H₁₇N₃O₃S
MW	391.44
InChIKey	VRQFVEDYVFJJGS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.5328
PSA	112.46
MR	109.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.81938
PM7_Total_Energy_ev	-4429.43953
PM7_Electronic_Energy_ev	-35803.62084
PM7_Dipole_Debye	5.63781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	379.83
PM7_COSMO_Volue_cubic_ang	440.83
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.0716932586504044
OPENEYE_Name	4-benzyl-7-hydroxy-5-oxo-~{N}-(2-pyridylmethyl)thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccccn4)O
Canonical_SMILES	O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NCc1ccccn1
InChI	1/C21H17N3O3S/c25-18-17(20(26)23-12-15-8-4-5-10-22-15)21(27)24(16-9-11-28-19(16)18)13-14-6-2-1-3-7-14/h1-11,25H,12-13H2,(H,23,26)/f/h23H
InChI_3D	1S/C21H17N3O3S/c25-18-17(20(26)23-12-15-8-4-5-10-22-15)21(27)24(16-9-11-28-19(16)18)13-14-6-2-1-3-7-14/h1-11,25H,12-13H2,(H,23,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,21,20,12,15,13,17,16,14,19,18,22,24,23,27,26,25,28/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;d6s7;s9;d13;d8;s14;d16;s17;s17;s12;s15;d10s15;s13s18s20;s19s21;d18;d19;s16;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s24;s27;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-5.2021,1.9852,0;-5.2109,2.9852,0;-.0008,-3.005,0;1.7342,-3.006,0;-4.3346,1.4878,0;2.6938,-.3125,0;-4.3434,3.493,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;-3.467,1.9956,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;.8675,-1.4978,0;-2.5995,1.4981,0;-3.467,3.0007,0;.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;-5.6337,1.7327,0;-5.6458,3.232,0;-.4344,-2.7561,0;2.1681,-2.7575,0;-4.3324,.9878,0;2.8483,-.788,0;-4.3478,3.993,0;3.7858,.5023,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5188310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188310.sdf